annotate test-data/similarity/recetox_gc-ei_ms_20201028.msp @ 0:30e680e555d4 draft

"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"

NAME: Perylene_2H12
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2876
PRECURSORMZ: 264.16858
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N
INCHI: 
SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H]
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 33
116.05576	29277
118.06992	49651
128.0558	37001
130.06996	78584
130.57159	17533
132.08408	65686
132.5858	12593
207.0322	39569
222.08282	13141
223.06346	20762
225.04277	18058
227.02202	26370
232.11204	30354
236.1405	22796
252.09322	8564
256.11212	41765
257.11557	8688
258.12622	21742
259.13446	11564
260.14041	248997
261.14358	51721
262.15466	33597
263.16254	63732
264.16858	829577
265.01968	18286
265.17191	176460
266.17523	18876
283.03036	10261
287.00632	11352
295.10288	26727
299.06152	33379
359.0282	67046
400.98447	17406

NAME: Perylene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2886.9
PRECURSORMZ: 252.09323
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
112.03071	49892
113.03854	87510	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
124.03076	100146
124.53242	24923
125.03855	179254	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
125.54019	49039
126.04636	131679
126.54804	36313
222.04645	28905
224.06192	55632
226.04175	37413
246.04646	23286
248.06204	140007
249.07072	62236	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
250.07765	641789
251.07967	137600
252.09323	1955166	"Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"
253.09656	402252
254.09985	39987

NAME: Phenanthrene_2H10
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1827.1
PRECURSORMZ: 188.14029
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10
INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N
INCHI: 
SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
76.02767	185421
78.0418	256858
80.05586	881271
90.04181	200162
92.06206	537968
94.06999	628791
156.08402	836513
158.09808	477819
160.11218	2421148
161.11554	310248
176.10866	308983
184.11224	2784543
185.11562	445833
186.12637	1283282
188.14029	15115275
189.1436	2312386
190.14688	151400

NAME: Phenanthrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1832.9
PRECURSORMZ: 178.0775
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10
INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
74.01508	137808	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02295	278714	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03075	608417	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
87.02295	304266	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03076	497050	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03857	441168	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
98.01511	150478
150.04633	868927
151.05415	546351	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.0619	2275502
153.06528	276320
169.06468	272559
174.04636	365846
175.05423	272039	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
176.062	3370523	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06982	1751846	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.0775	13724432	"Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"
179.08078	2250119
180.08412	138203

NAME: Anthracene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1844.4
PRECURSORMZ: 178.07754
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10
INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
74.0151	117371	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02296	245305	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03077	632686	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
87.02297	236214	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03078	347832	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.0386	507288	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05425	130861	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
126.04636	128356
149.04478	126331
150.04637	641829
151.05415	403195	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06195	1369833
153.06534	175290
169.06471	228827
174.04639	255716
175.05423	198784	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
176.06204	2563053	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06984	1182037	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.07754	11002398	"Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"
179.08081	1778803
180.08418	132922

NAME: Acenaphthylene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1501
PRECURSORMZ: 152.06192
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H8
INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C3C1=CC=CC3=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
74.01511	482670	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02295	550365	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03077	725415	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
77.03858	588033	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
86.01511	256400	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02298	375648	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
91.05425	2992018	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06201	1652944	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06988	906934	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
98.01514	483853
99.02294	312809	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
126.04639	589350
149.03862	414697	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
150.04639	3781501
151.05417	3142749	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06192	21881232	"Theoretical m/z 152.062058, Mass diff 0 (0.91 ppm), SMILES C=1C=C2C=CC=C3C=CC(C1)=C23, Annotation [C12H8]+, Rule of HR False"
153.06525	2807302
169.0647	1124323
179.06026	753608

NAME: Acenaphthene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1528.3
PRECURSORMZ: 154.07741
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H10
INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N
INCHI: 
SMILES: C1CC2=C3C1=CC=CC3=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 18
74.01509	295758	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02295	509657	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03075	1635356	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
76.53242	205544
86.01508	191522	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02293	327509	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
98.01508	227977
126.04635	562426
150.04636	1619866
151.05418	1937000	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06194	9114349
153.06969	18918992	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07741	12248891	"Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"
155.0808	1483779
165.06972	206834
167.08536	417705
169.06462	800183
179.0602	516826

NAME: Fluoranthene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2102.7
PRECURSORMZ: 202.07756
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10
INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
75.02299	112456	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
87.02298	183640	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03079	367434	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
99.02296	124952	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.03078	376079
101.03863	381288	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
150.04642	86059
174.04634	246963
176.06194	141676	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
198.0464	244370
199.05429	285767	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
200.06207	1958890
201.06982	1103710	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07756	8104188	"Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"
203.08084	1377015
204.08421	98067
219.08043	186623

NAME: Pyrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2154.5
PRECURSORMZ: 202.07759
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10
INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
87.02299	147113	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.0308	305149	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
99.02298	137042	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.0308	508914
101.03864	472094	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
101.54032	82430
150.04637	80741
174.04631	212706
198.04643	262925
199.05429	295144	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
200.06209	1960712
201.06982	1270466	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07759	7974712	"Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"
203.08086	1335645
204.0843	121774
219.08044	182944

NAME: para-Terphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2207.5
PRECURSORMZ: 230.10886
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H14
INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
88.03077	233962	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
101.03861	353544	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
113.03854	437845	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
115.05423	690291	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
128.062	293046	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
151.05412	266397	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06195	961184
153.06976	409346	"Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True"
176.06192	232793	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
189.06972	408734	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
200.0619	342984
201.06986	238974	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07758	1292332
203.08093	374439
213.06973	256631	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
215.08548	1220866	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
216.08881	217320
224.062	181393
226.07771	1503774
227.08588	1198323	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
228.09344	2885510
229.10123	1791323
230.10886	17890056	"Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"
231.11214	3536976
232.11542	320231

NAME: Retene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2236.2
PRECURSORMZ: 234.14029
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H18
INCHIKEY: NXLOLUFNDSBYTP-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 43
76.03078	50868	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
88.03078	70382	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.0386	88033	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05428	47890	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.52686	48069
94.53472	185982
101.03864	312792	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
101.54031	57167
102.04642	124380	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
106.53469	49550
107.54251	62893
108.03382	55874
150.04642	46085
152.06197	86605
163.05409	91938	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06198	53769
165.06982	159435	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
176.06198	128470	"Theoretical m/z 176.062048, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-2H]+, Rule of HR False"
177.06981	45635	"Theoretical m/z 177.069873, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-H]+, Rule of HR True"
178.07764	230278	"Theoretical m/z 178.077698, Mass diff 0 (0.33 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10]+, Rule of HR False"
179.08545	79354	"Theoretical m/z 179.085524, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10+H]+, Rule of HR True"
187.05412	120708	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
188.06204	91728
189.06981	885109	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.07764	398580
191.08542	575438	"Theoretical m/z 191.085529, Mass diff 0 (0.57 ppm), SMILES *C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C15H12-H]+, Rule of HR True"
192.08876	165350
200.06201	88262
201.06982	93849	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07764	1208429
203.08548	1460292	"Theoretical m/z 203.085519, Mass diff 0 (0.19 ppm), SMILES *C(*)C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C16H14-3H]+, Rule of HR True"
204.09332	2204384
205.09653	422698
213.06987	103841	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
215.08559	233458	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
216.09346	72731
217.10126	319326	"Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13"
218.1091	123726
219.11678	4416866	"Theoretical m/z 219.116825, Mass diff 0 (0.2 ppm), SMILES *C(C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1)C, Annotation [C17H16-H]+, Rule of HR True"
220.12013	809848
221.12337	74338
234.14029	2126373	"Theoretical m/z 234.140305, Mass diff 0 (0.07 ppm), SMILES C1=CC2=C3C=CC(=CC3=CC=C2C(=C1)C)C(C)C, Annotation [C18H18]+, Rule of HR False"
235.14362	414935

NAME: Benzo[b]naphtho[2,1-d]thiophene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2419.3
PRECURSORMZ: 234.04965
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10S
INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
INCHI: 
SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 23
91.05425	49130	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.52686	61653
94.53469	76638
104.01679	126871
116.01675	112547
117.02459	99108
162.04623	54491
163.05408	136418	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06198	56321
187.05406	273349	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
188.06189	200750
189.06969	453336	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.07306	77884
200.06189	135620
201.06973	74692	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07758	425058
203.08086	72058
226.07762	63460
232.03409	769638
233.04245	382457	"Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S"
234.04965	4404102	"Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"
235.05304	725574
236.04547	251450

NAME: 2,3-Benzofluorene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2257.5
PRECURSORMZ: 216.09326
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12
INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
INCHI: 
SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
93.52689	122035
94.53471	241743
95.03638	42130
105.52688	47526
106.53471	171653
107.03639	60004
107.5425	180288
108.03385	97471
163.05414	68194	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
187.05412	167183	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
188.06201	86262
189.06975	239421	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.07321	37778
211.05426	117044	"Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
212.06215	60813
213.0699	808499	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
214.07317	202222
215.0855	3634570	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
216.09326	2535030	"Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"
217.09671	444170
218.09999	37976

NAME: Benzo[ghi]fluoranthene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2407.2
PRECURSORMZ: 226.07765
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H10
INCHIKEY: YEIHPPOCKIHUQJ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 18
99.02298	74026	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.03078	76805
111.02295	69221	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
112.03079	455744
112.53246	95630
113.0386	418250	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
113.54031	80939
120.02825	78267
198.0463	104790
200.06209	61742
222.04649	263025
223.05458	234728	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
224.06213	1414000
225.06988	649979
226.07765	5398062	"Theoretical m/z 226.077698, Mass diff 0 (0.21 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC=C5C(C1)=C2C3=C45, Annotation [C18H10]+, Rule of HR False"
227.08095	1080509
228.08421	96418
243.08046	146566

NAME: Triphenylene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2463.8
PRECURSORMZ: 228.09323
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12
INCHIKEY: SLGBZMMZGDRARJ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
87.023	21883	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03081	43908	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
99.02294	15810	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.03076	39425
112.03074	54678
112.53249	16725
113.03855	85780	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.54812	18547
150.04651	16066
187.05397	17106	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
199.054	17572	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
200.06192	62309
201.06988	27046	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07762	30228
224.06203	99131
225.06992	37748	"Theoretical m/z 225.070425, Mass diff 0 (0 ppm), Formula C18H9"
226.07767	470951
227.0809	136683
228.09323	1468276	"Theoretical m/z 228.093354, Mass diff 0 (0.54 ppm), SMILES C=1C=CC=2C(C1)=C3C=CC=CC3=C4C=CC=CC24, Annotation [C18H12]+, Rule of HR False"
229.0966	330870
230.09992	31249

NAME: Benzanthracene/Benzophenanthrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2470
PRECURSORMZ: 228.09334
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12
INCHIKEY: WDECIBYCCFPHNR-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
87.023	29895	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03081	29575	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
100.03081	62182
101.03866	62926	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
112.03082	136963
112.53252	31293
113.03862	258577	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
113.54034	76555
114.04646	77393
126.53779	29136
187.05421	34215	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
198.04637	30913
200.06204	111911
201.06996	44166	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07771	85990
222.04651	26859
223.0547	30182	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
224.06221	233297
225.04309	131688
226.0778	1030767
227.08568	527629	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
228.09334	2527935	"Theoretical m/z 228.093354, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4C=CC23, Annotation [C18H12]+, Rule of HR False"
229.09665	496974
230.09999	43345
243.08054	27970

NAME: Benzofluoranthene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2770
PRECURSORMZ: 252.09328
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
112.03078	92832
113.03859	111932	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
124.03081	93226
126.04643	123459
126.5481	43989
222.04648	29360
223.05458	29402	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
224.06206	107836
225.04291	45245
225.07063	30771	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
226.07773	74947
249.07106	46911	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
250.07774	435201
252.09328	2652227	"Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"
253.0966	577732
254.09994	44174

NAME: Benzo(k)fluoranthene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2777.2
PRECURSORMZ: 252.09329
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 18
112.03078	43044
113.03858	75085	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
124.03078	45022
125.03863	78398	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
126.04642	94362
126.5481	27102
222.04645	16068
224.06206	60746
225.04289	19883
225.0706	22970	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
226.07776	28424
248.06213	85720
249.07095	36042	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
250.07776	357881
251.08008	71136
252.09329	1507960	"Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"
253.09663	333537
254.09987	34334

NAME: Benzo[e]pyrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2844
PRECURSORMZ: 252.09329
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: TXVHTIQJNYSSKO-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 23
112.03076	105103
113.03858	219030	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
113.54031	43944
124.03078	161778
124.53243	44731
125.0386	299139	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
125.54024	88489
126.04641	165612
126.54808	52843
222.04643	56887
223.05454	37614	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
224.06213	120740
225.04291	54186
225.07074	43806	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
226.07771	94525
246.04645	39094
248.06213	239626
249.07086	106182	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
250.07774	1176289
251.08101	278055
252.09329	3415897	"Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=C5C=CC=C2C5=C43, Annotation [C20H12]+, Rule of HR False"
253.09662	736694
254.09998	75914

NAME: Benzo(a)pyrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2858
PRECURSORMZ: 252.09325
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: FMMWHPNWAFZXNH-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 24
112.03072	41789
113.03854	102449	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
113.54023	17847
124.03072	50756
124.5324	15287
125.03855	73592	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
125.54018	19254
126.04639	83828
126.54799	22756
222.04634	20379
223.02725	14338
224.06204	53296
225.04283	38026
225.07071	18857	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
226.04164	41069
227.02206	20138
246.04645	13372
248.06201	78718
249.06969	29683
250.07767	353758
251.07976	82006
252.09325	1333784	"Theoretical m/z 252.093354, Mass diff 0 (0.41 ppm), SMILES C=1C=CC2=C(C1)C=C3C=CC4=CC=CC=5C=CC2=C3C45, Annotation [C20H12]+, Rule of HR False"
253.09656	273223
254.09993	27594

NAME: Indeno[1,2,3-cd]pyrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3177
PRECURSORMZ: 276.09332
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H12
INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
95.08554	20412	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
124.03075	22679
125.03858	16093	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
136.03075	39462
136.53239	12619
137.03859	85814	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
137.54018	11865
138.04637	50505
138.54802	24913
225.04285	90200
227.02208	36290
239.09486	10575
248.06212	22915
265.01981	10364
266.99915	13104
272.06207	55232
273.07108	19727	"Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9"
274.07782	190377
275.08582	65296
276.09332	1030151	"Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"
277.09662	241507
300.06079	11698

NAME: Benzo(g,h,i)perylene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3243.5
PRECURSORMZ: 276.09338
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H12
INCHIKEY: GYFAGKUZYNFMBN-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 20
124.03084	57676
125.03864	75005	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
135.02298	31763	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
136.03082	148977
136.53224	42591
137.03864	290356	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
137.54022	73415
138.04645	288373
138.5481	68616
246.0464	27591
248.0621	40108
270.04657	37125
272.06229	168489
273.07129	65870	"Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9"
274.07788	671532
275.08588	230288
276.09338	2681866	"Theoretical m/z 276.093354, Mass diff 0 (0.09 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC5=CC=CC=6C(C1)=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"
277.09671	627125
278.10919	90114
299.06168	30645

NAME: Anthanthrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3283.5
PRECURSORMZ: 276.09341
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H12
INCHIKEY: YFIJJNAKSZUOLT-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 67
75.02609	7848
76.03082	5636
78.04644	4705	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
81.06992	4757	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05429	8761	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06209	5304	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
94.04138	4844
107.04915	5991
109.10132	5291	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
113.0386	4377	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
124.03089	12111
125.03851	6595	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
128.06204	4649	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
133.01353	8187
134.99268	8240
136.03084	22008
137.00851	57020
137.54024	17475
138.04643	26812
149.04485	22197
152.02367	8499
164.94891	4889
169.03465	6062
180.98021	5262
182.9593	5875
192.0004	9008	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
193.04991	13837
195.99535	4850
198.95444	11144
198.99089	6135
205.01685	4360
208.03192	6489
213.16377	4412
221.08435	9000
222.08383	4367
223.02727	7661
225.04291	60247
227.02212	98115
227.03964	39180
230.98065	6118
240.94675	7323
246.04691	4686
248.06224	10349
254.96277	6951
266.99921	23300
267.99826	4466
270.04721	4916
272.06244	7952
273.07007	11079	"Theoretical m/z 273.070425, Mass diff 0 (0 ppm), Formula C22H9"
274.07779	41885
275.08585	28068
276.09341	430870	"Theoretical m/z 276.093354, Mass diff 0 (0.2 ppm), SMILES C=1C=C2C=CC3=CC=4C=CC=C5C=CC6=CC(C1)=C2C3=C6C54, Annotation [C22H12]+, Rule of HR False"
277.09665	105495
278.10895	19622
282.05005	5444
284.02939	6470
285.07898	4518
295.1033	4876
299.06165	33777
324.98645	13722
345.04611	4428
359.02838	17527
360.02811	5838
402.05512	4892
415.03705	6324
415.10632	5095
429.08853	4883

NAME: Dibenzanthracene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3190.5
PRECURSORMZ: 278.10898
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H14
INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
112.03078	35542
113.03861	57361	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
124.03078	50346
125.0386	90574	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
126.04641	48964
137.03862	111686	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
137.54018	35297
138.04643	203273
138.54787	45930
139.05423	182813	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.55591	42422
209.01161	45566
248.06212	52585
250.07777	82835
252.09337	49835
274.07788	170654
275.08099	59949
276.09341	448922
277.0958	79173
278.10898	3045891	"Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"
279.11237	717099
280.11584	67309

NAME: Coronene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3652.6
PRECURSORMZ: 300.09329
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C24H12
INCHIKEY: VPUGDVKSAQVFFS-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 47
73.04683	19280
76.03081	7509	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
89.03863	8585	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
93.06995	10072	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
117.06995	6686	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
135.06249	13427
148.03076	46436
149.04483	106848
149.54024	25138
150.04416	22522
150.54814	16485
151.02406	8591
153.0033	11328
163.05736	9815	"Theoretical m/z 163.054775, Mass diff -0.003 (0 ppm), Formula C13H7"
164.94899	12741
164.98532	6751
178.96458	8493
189.02164	7513
194.99593	9849
196.97514	24424
198.95432	13089
208.03178	7724
209.0116	17798
210.99088	14151
211.06046	11994
228.02112	10567
230.00078	15014
265.01987	30260
266.0188	19136
267.99832	8145
270.97546	10257
284.02945	24072
285.0097	15805
294.04626	18167
296.0621	47886
297.07056	8987
298.0777	119660
300.09329	666404	"Theoretical m/z 300.093354, Mass diff 0 (0.21 ppm), SMILES C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C=7C2=C3C4=C5C67, Annotation [C24H12]+, Rule of HR False"
301.0581	175570
302.05737	27042
310.97104	7476
324.98639	18845
328.03519	7000
345.0459	6943
355.06979	23103
387.07178	8677
564.14606	7303


NAME: Dicofol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2379.7
PRECURSORMZ: 360.62118
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H9Cl5O
INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 68
70.07758	1205
73.04679	1618
74.01508	6661	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02293	13629	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
78.0464	5633	"Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
79.05421	6749	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
79.92561	4789
81.52682	3711
81.92353	1082
82.53467	1126
88.03069	1627	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
93.9413	1127
95.0491	2073	"Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08553	2939
98.01522	1558
103.0542	2460	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06203	1110	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
106.07768	1781
107.04919	1401	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
112.00734	1397
116.06201	2173	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
118.99774	1106
119.08553	1127
120.97711	1315
121.06471	2671	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.11658	1300
126.04638	2864
129.01012	5372	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
133.01318	2948
135.0625	2520
135.1167	2172
138.99445	45070	"Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00565	8682	"Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2"
140.9915	26059
142.00615	1749
147.08018	2601
150.04419	2930
153.00326	1740
155.08543	1849
159.11668	1461
163.05411	13876	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06198	9135
168.08856	1454
169.03448	2253
171.95169	1244
175.14772	1364
176.06165	9902	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
196.97522	1360
199.03062	14723	"Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True"
221.08421	2564
223.06361	1133
225.04277	7546
228.02126	3568
229.00108	2533
230.99824	1117
251.00234	104885	"Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"
251.85996	1664
252.99939	65587
254.00272	10181
265.0195	1496
266.99884	2730
281.05069	2669
299.06149	3239
324.98612	1665
359.02802	1144
360.0278	1064
387.00278	1743
401.05405	1386

NAME: Benzophenone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1659.6
PRECURSORMZ: 182.07237
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H10O
INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N
INCHI: 
SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 26
71.08551	165195	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
74.01508	132161	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02605	76412
76.03075	189457	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03854	2828210	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04192	184114
95.04913	741441	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
96.05244	51218
105.03347	4731062	"Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
106.0368	312683
107.08548	75829	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
126.04633	59227
143.08542	59751	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
151.02399	81842
152.0619	408670
153.06973	269014	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07753	163239
165.06975	87444	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
169.06461	89550	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
171.11665	96789
181.06461	2793537	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
182.07237	3111469	"Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"
183.07573	414740
223.06351	69496
227.02197	62326
299.06146	94478

NAME: 2-tert-Butyl-4-methoxyphenol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1497.8
PRECURSORMZ: 180.11436
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H16O2
INCHIKEY: MRBKEAMVRSLQPH-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=CC=C(O)C(=C1)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 49
77.03859	148040	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04644	81250	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05425	191027	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
81.06992	60999	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
85.06483	56103	"Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
85.1012	78052	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
89.03861	25230	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05427	261518	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06208	45801	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06994	52345	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04137	59264	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08556	94663	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
103.05424	74495	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.0621	36061	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06993	159997	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04917	109957	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.0569	29716	"Theoretical m/z 108.056969, Mass diff 0 (0.64 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O]+, Rule of HR False"
109.06484	229106	"Theoretical m/z 109.064794, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O+H]+, Rule of HR True"
110.03627	83531	"Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES *OC1=CC=C(O)C(*)=C1, Annotation [C6H6O2]+, Rule of HR False"
110.10904	29407
111.11685	44510	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
115.05424	114320	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06207	25313	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
121.06479	54930	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.07259	70647	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
123.04398	40776	"Theoretical m/z 123.044056, Mass diff 0 (0.61 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2-H]+, Rule of HR True"
123.11684	44255	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
124.0519	124316	"Theoretical m/z 124.051881, Mass diff 0 (0.16 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2]+, Rule of HR False"
125.05968	65723	"Theoretical m/z 125.059706, Mass diff 0 (0.21 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2+H]+, Rule of HR True"
131.04916	55631	"Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(OC)C=C1C(*)(*)C, Annotation [C9H12O-5H]+, Rule of HR True"
131.08557	78310	"Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(*)C(=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.05707	23954	"Theoretical m/z 132.056973, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
133.06482	46405	"Theoretical m/z 133.064798, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
135.04405	66827	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
135.11682	64142	"Theoretical m/z 135.116821, Mass diff 0 (-0.01 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
136.08829	24182	"Theoretical m/z 136.088273, Mass diff 0 (0.13 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O]+, Rule of HR False"
137.05969	2336158	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
137.09605	42377	"Theoretical m/z 137.096098, Mass diff 0 (0.35 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O+H]+, Rule of HR True"
138.06303	206506
145.10114	79338	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
149.05959	65174	"Theoretical m/z 149.059701, Mass diff 0 (0.75 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-3H]+, Rule of HR True"
150.06747	69978	"Theoretical m/z 150.067526, Mass diff 0 (0.38 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-2H]+, Rule of HR False"
159.11673	29901
165.09094	1455061	"Theoretical m/z 165.091007, Mass diff 0 (0.41 ppm), SMILES *C(C1=CC(OC)=CC=C1O)(C)C, Annotation [C10H14O2-H]+, Rule of HR True"
166.0943	149393
173.13234	32473
180.11436	901463	"Theoretical m/z 180.114487, Mass diff 0 (0.71 ppm), SMILES OC1=CC=C(OC)C=C1C(C)(C)C, Annotation [C11H16O2]+, Rule of HR False"
181.11768	96620
225.04283	28440

NAME: Butylated hydroxytoluene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1516.1
PRECURSORMZ: 220.18211
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H24O
INCHIKEY: NLZUEZXRPGMBCV-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 42
77.03859	134136	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05426	103607	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
91.05428	396111	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True"
103.05424	62436	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06992	363669	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08556	51196	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
115.05426	348690	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06208	93517	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06988	225217	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.08556	202423	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.06481	417214	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
128.06206	270274	"Theoretical m/z 128.062044, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
129.06987	256685	"Theoretical m/z 129.069869, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
130.07773	115685
131.08557	165398	"Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
133.0648	259464	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
135.08044	219286	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
137.09607	102006	"Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
141.06985	160286	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07773	90025
143.0855	90030	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.09331	50491	"Theoretical m/z 144.09335, Mass diff 0 (0.28 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-4H]+, Rule of HR False"
145.10115	488194	"Theoretical m/z 145.101175, Mass diff 0 (0.17 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-3H]+, Rule of HR True"
146.10443	74618
147.0804	127152	"Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
149.04483	224567
149.09605	299547	"Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
153.06985	51751	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.06029	63349
157.1011	88745	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
159.11678	136371	"Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
161.09602	326534	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
163.11169	90720	"Theoretical m/z 163.111744, Mass diff 0 (0.33 ppm), SMILES *C=1C=C(C=C(C1O)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True"
165.06982	50287	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.08545	69472	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
177.1273	1719075	"Theoretical m/z 177.12794, Mass diff 0 (0 ppm), Formula C12H17O"
178.13065	221533
189.12729	232148	"Theoretical m/z 189.127389, Mass diff 0 (0.52 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(*)(C)C, Annotation [C13H20O-3H]+, Rule of HR True"
205.15862	4918040	"Theoretical m/z 205.158695, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C, Annotation [C14H22O-H]+, Rule of HR True"
206.16196	746214
220.18211	1306466	"Theoretical m/z 220.18216, Mass diff 0 (0.23 ppm), SMILES OC=1C(=CC(=CC1C(C)(C)C)C)C(C)(C)C, Annotation [C15H24O]+, Rule of HR False"
221.18544	205624

NAME: Bumetrizole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2541.5
PRECURSORMZ: 315.1131
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H18ClN3O
INCHIKEY: OCWYEMOEOGEQAN-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 91
70.07765	2758	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
73.04681	2496
76.01814	5431	"Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N"
77.03857	12175	"Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True"
78.04641	9137	"Theoretical m/z 78.046401, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-2H]+, Rule of HR False"
79.05421	9113	"Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True"
80.06201	4129	"Theoretical m/z 80.062051, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8]+, Rule of HR False"
81.06988	5108	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
81.92357	1197
83.08552	2993	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
85.10117	1070	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.044	2339
90.03381	3983	"Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True"
91.05424	21818	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True"
92.06204	8184	"Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8]+, Rule of HR False"
93.06988	5852	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8+H]+, Rule of HR True"
97.1012	2266	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
98.99957	5500	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
104.06205	3841	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06988	3275	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
114.01049	850	"Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN"
115.05419	20472	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04944	2148	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.0698	9297	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.0855	77410	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.08881	3310
121.06477	7318	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.11674	2310	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
124.12006	1158
125.13232	3489	"Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
126.01049	11273	"Theoretical m/z 126.010502, Mass diff 0 (0.09 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True"
129.06976	5386	"Theoretical m/z 129.069869, Mass diff 0 (0.85 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
131.04918	10642
132.08066	781	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
135.11678	2136	"Theoretical m/z 135.116821, Mass diff 0 (-0.31 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
137.13232	1063	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
139.05412	1332	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.14819	981	"Theoretical m/z 139.148676, Mass diff 0 (0 ppm), Formula C10H19"
143.08536	3112	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
145.06483	7698	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.07251	4089	"Theoretical m/z 146.072613, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False"
147.08032	11953	"Theoretical m/z 147.080438, Mass diff 0 (0.8 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
150.04437	1866	"Theoretical m/z 150.043415, Mass diff -0.002 (0 ppm), Formula C4H9ClN3O"
153.00317	1216
154.01648	5686	"Theoretical m/z 154.016645, Mass diff 0 (1.07 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True"
154.06477	1891	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.08525	885	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
157.10074	1272	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
160.07561	4335	"Theoretical m/z 160.075683, Mass diff 0 (0.45 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)N(*)*, Annotation [C10H15NO-5H]+, Rule of HR True"
163.14798	1416	"Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
164.06174	1161	"Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O"
165.16365	914
166.07764	2284	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.05536	5703
169.03461	2231
171.95161	1450
175.09918	4848	"Theoretical m/z 175.099163, Mass diff 0 (0.1 ppm), SMILES *N(*)C1=CC(=CC(=C1O)C(C)(C)C)C, Annotation [C11H17NO-4H]+, Rule of HR False"
181.06461	2843	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
184.08809	5495	"Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
192.98012	1036
194.09618	903	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
196.97493	1301
205.19484	1403
207.0321	3998	"Theoretical m/z 207.032516, Mass diff 0 (0 ppm), Formula C10H8ClN2O"
209.01146	3403	"Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
210.99089	3166	"Theoretical m/z 210.995067, Mass diff 0.004 (0 ppm), Formula C13H4ClO"
214.04167	2518	"Theoretical m/z 214.042352, Mass diff 0 (0 ppm), Formula C13H9ClN"
219.21068	1091
223.06366	1876	"Theoretical m/z 223.063816, Mass diff 0 (0 ppm), Formula C11H12ClN2O"
229.00099	1068
230.03664	3270	"Theoretical m/z 230.037267, Mass diff 0 (0 ppm), Formula C13H9ClNO"
258.12753	1685
259.06796	853	"Theoretical m/z 259.063816, Mass diff -0.005 (0 ppm), Formula C14H12ClN2O"
266.99875	1221
272.05844	26223	"Theoretical m/z 272.059065, Mass diff 0 (0 ppm), Formula C14H11ClN3O"
273.06094	8035
274.05554	29276
295.21634	4699
299.06143	3988
301.09305	23735
303.09021	8836
315.1131	22960	"Theoretical m/z 315.113282, Mass diff 0 (0.58 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C, Annotation [C17H18ClN3O]+, Rule of HR False"
316.11664	21027
325.98615	858
341.01709	1332
355.06982	3136
356.06986	1160
361.02457	983
415.03641	2420
475.1413	1914
489.12488	1010

NAME: 4-Methylbenzophenone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1786.6
PRECURSORMZ: 196.08788
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H12O
INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
77.03848	637746	"Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04632	54478	"Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
89.03848	232060	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04635	66496	"Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05412	1468510	"Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05748	110229
95.04905	221257	"Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
96.03372	103955
105.03339	718545	"Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
106.03673	59021
109.06468	343607	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
115.05405	64684	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.04899	4571288	"Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True"
120.05232	387036
152.06174	206442
153.06952	120073	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
164.06168	48032
165.0696	296941	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07284	70774
167.08519	101912	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
181.06439	2728311	"Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True"
182.06775	379502
195.08009	108307	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
196.08788	789222	"Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"
197.09122	114580

NAME: 2,4,6-Tribromophenol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1677.9
PRECURSORMZ: 327.77258
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H3Br3O
INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N
INCHI: 
SMILES: OC1=C(Br)C=C(Br)C=C1Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 85
72.08886	13064
74.01511	9621	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
77.03856	32167
78.91777	16718	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.05422	58824
80.91577	27550
81.06988	13820
82.07769	37606
83.08549	15743
86.10449	13020
90.01006	34871
91.05424	86976
92.06204	56863
93.0699	267355
94.04133	31807
95.08553	36179
96.09334	15184
97.10117	15355
107.0855	90059
108.09332	12041
109.10118	20245
110.10893	12902
111.11681	14800
115.92555	13025
116.04942	16767
116.93339	18978	"Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
117.06982	16711
117.92346	10616
118.06501	26323
118.9314	17413
119.08547	15368
121.1011	12148
122.10892	58838
125.13243	20715
128.06198	9673
130.06497	10507
132.09325	8587
138.91742	11632	"Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br"
139.92552	14985
140.93335	235620	"Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
141.93677	35524
142.93132	228564
143.08545	6890
143.93459	18952
144.09325	7202
149.04477	10957
154.07745	7390
157.93604	20018
158.9437	14518	"Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO"
159.93404	21665
160.9418	15633
169.10104	19041
169.93597	46905
171.93398	52591
184.12454	11352
185.13236	11329
194.84375	9627	"Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2"
196.84166	17378
198.83971	9209	"Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O"
209.01148	10219
209.13217	7603
219.85167	29381
220.85945	73926	"Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2"
221.84961	51818
222.85744	116586
223.84756	31566
224.85535	58582	"Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O"
225.04277	9999
247.84653	53226
248.85477	21335
249.84448	114206
250.85266	42020
251.84236	70157
252.8506	23418
253.8578	6994
300.768	16119
302.76596	16880	"Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O"
327.77258	219979	"Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"
328.77554	19358
329.77054	674159
330.77386	48668
331.76843	631579
332.77176	44568
333.76639	208218
334.76987	12847

NAME: 2,6-Dichloro-4-nitroaniline
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1755.7
PRECURSORMZ: 205.96413
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H4Cl2N2O2
INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N
INCHI: 
SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 94
70.07762	1519
72.08874	7534
72.98383	10397	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
78.91771	2501
80.06195	1467
81.0698	14405
82.07758	1590
82.53455	1148
86.10443	6354
87.04401	3042
89.03846	5235
90.03374	9092	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
93.94112	2747
94.04125	5645
96.09324	9043
96.98386	33627	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.98094	5844
99.08028	1767
99.11669	5294
100.12	1097
106.07764	3461
108.09319	1158
110.10886	6545
111.99465	2650	"Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
113.13227	9708
118.07741	2303
121.10098	1387
122.1088	1776
123.11662	1916
123.9947	58628	"Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.00256	5343
125.99171	21401
127.05412	1267
127.148	6527
132.96051	14383	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
134.95746	10229
138.14004	1057
139.05399	1565
139.14784	2972
139.98952	1611	"Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False"
142.0052	3255	"Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False"
147.11653	3342
147.97133	20218	"Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
149.13222	2859
149.96834	14443
150.14003	1526
151.96526	1042
153.02039	2533
153.16336	993
156.09297	5180
159.11659	3017
159.97116	21720	"Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True"
160.12431	1207
161.96817	11623
163.14796	922
169.10082	17437
170.10443	1813
174.12767	1171
175.9661	91344	"Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False"
176.96936	2540
177.96314	50607
179.17888	1005
179.96002	5775
184.08792	4477
185.13203	3893
189.16328	1707
189.96899	5264
191.08481	2848
192.00021	1659
195.11664	1056
197.04445	1488
198.13983	4526
205.96413	50645	"Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"
206.96736	940
207.96118	32753
208.0316	2379
209.13228	1133
209.95816	1972
210.01059	3054
211.06015	4292
217.19478	1854
229.19513	1241
231.21069	1170
232.21797	4434
266.99866	4275
285.00928	5158
325.98483	988
329.01407	1954
330.95914	1905
416.10773	1365
418.99442	2957
429.0878	2453
475.07263	1159
535.10876	952


NAME: 1-Methylphenanthrene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1967.3
PRECURSORMZ: 192.09314
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H12
INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 27
81.52688	156138
82.53469	149017
87.02295	80414	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
93.52692	194930
94.53471	563090
95.03639	154028
96.03387	133162
108.03385	81225
115.05428	76529	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
139.0542	113921	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
150.04642	119362
151.05411	64375	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.062	120785
162.04634	80253
163.05417	339482	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06197	278118
165.06982	1216416	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07321	178307
176.06192	211960	"Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False"
187.05421	331565	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
188.06201	276368
189.06987	2666388	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.07762	1522730
191.0854	5124996	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
192.09314	6308095	"Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"
193.09648	951522
194.09988	73655

NAME: Triclosan
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2122.8
PRECURSORMZ: 287.95074
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H7Cl3O2
INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N
INCHI: 
SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 93
73.04685	16633
74.01516	13175	"Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02615	14958
76.03084	2431
77.03861	3137	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
79.0543	13330	"Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
79.92556	1179
80.91583	4514
81.06997	2815
81.92362	2482
83.08562	8252
85.99185	17787
87.04412	13473	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
89.03864	4033
92.05759	4560
93.94132	1246
97.9918	1979
99.04417	4352	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
101.05977	6972
108.98403	12560	"Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.1012	3077
113.98679	17617
114.99461	28853	"Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
115.05424	2524	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
115.9839	2684
116.06207	2004
116.99161	10363
117.06992	1298
118.07759	1860
119.08554	1861
121.06488	2984
129.06981	1717
131.0856	1295
131.99739	2103	"Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11"
132.96074	5163	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
133.10126	1305
136.0883	1223
141.0697	2440
142.98941	9641	"Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True"
143.1067	7522
145.96848	47289
147.06569	2189
147.96553	37978
148.96875	1227
149.96256	6569
152.06203	2854
155.04933	13762	"Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O"
157.12207	2282
161.96344	3200
162.02301	8798
163.9605	3363
165.06985	2684
169.03465	2190
171.95177	1154
172.96693	2603	"Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3"
173.94983	2545
178.07754	1113
181.06474	2727
183.08048	3810
184.0882	1266
185.15334	1211
189.01002	12766	"Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO"
192.98048	1117	"Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2"
193.04993	1148
195.9839	1406
196.97514	1406
197.13252	1603
200.97318	1653	"Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2"
208.03184	1515
211.06055	4096
217.00513	6298	"Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True"
218.01298	76295
219.01636	12735
220.01001	31464
221.0136	5755
239.09511	4953
241.09172	1803
241.21603	1715
251.97409	17726
252.98207	27700	"Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True"
253.97113	13178
254.97897	19161
255.2321	7201
265.01981	1155
266.99933	2349
283.0307	3000
287.00674	2282
287.95074	105160	"Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"
288.95429	9821
289.94778	99377
290.95123	15124
291.94488	25350
400.98502	2332

NAME: Drometrizole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2085.6
PRECURSORMZ: 225.0898
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H11N3O
INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 29
76.03082	15009	"Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03864	33079	"Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04651	48189	"Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
91.04177	73799	"Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False"
92.04958	85947	"Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True"
93.05743	117864	"Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False"
94.04144	13541	"Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04927	12490	"Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
105.07001	20705	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
115.05433	23509	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.04771	15500	"Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False"
120.05561	29154	"Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True"
128.0621	18543	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
130.06523	11866	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
141.06995	20135	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
154.06519	142192	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.06044	34708	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
166.06523	15144	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
167.07303	129768
168.08078	249176	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
169.08423	47360
180.08086	15626	"Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
182.0601	28026	"Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO"
196.07574	145844	"Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
197.07906	23997
224.08197	120301	"Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
225.0898	1182014	"Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"
226.04201	13272
226.09306	178902

NAME: Enzacamene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2079
PRECURSORMZ: 254.16666
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H22O
INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N
INCHI: 
SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 118
75.02613	11373
76.03079	16087	"Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03863	54017	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04649	22865	"Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
79.0543	64085	"Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06997	15148	"Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.08556	10080	"Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True"
89.03864	49966	"Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
90.04641	5802	"Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05433	135182	"Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.06214	34007	"Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False"
93.07002	73428	"Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
94.04143	43089	"Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08562	72691	"Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
96.03384	16227
96.08894	7883
102.04648	27576	"Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False"
103.05432	26634	"Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True"
104.06216	11120	"Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False"
105.06999	206161	"Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True"
106.0778	88693	"Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False"
107.08559	39853	"Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True"
108.09341	58614	"Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
109.10125	15300	"Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
113.0387	5968	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
115.05432	287582	"Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True"
116.06212	69272	"Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False"
117.06991	52335	"Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True"
118.07776	9759
119.08562	69386	"Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True"
120.05718	23857	"Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False"
121.10126	40877	"Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True"
122.07273	5077	"Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False"
126.04635	19433
127.05426	30656	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06213	502466	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06993	198636	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07784	47603
131.0856	40646	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.05708	37991	"Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False"
133.06486	50197	"Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True"
134.10901	8960	"Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False"
139.05428	29530	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06995	243143	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07779	102914
143.0856	240917	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.08899	53147
145.06488	74720	"Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True"
146.07269	18668	"Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False"
147.08049	30500	"Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True"
148.0883	71357
149.04494	16092
149.09615	120414	"Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True"
150.09953	11086
151.02422	10148
152.06206	75947
153.0699	115826	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07773	82011
155.08554	474694	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.08894	98898
157.06482	212754	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
158.06822	26747
159.0805	8626	"Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O"
162.10411	13263
164.062	5303
165.06993	118712	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07779	45833	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.08554	68308	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.09334	86395
169.0648	22206	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
169.10121	380428	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.10907	197125
171.08046	178555	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
172.0883	99010
173.09174	10575
178.0778	33904	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08548	42346	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.09348	19040
181.10112	78620	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
182.1091	30888
183.11685	283506	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
184.12019	76726
185.1326	37217	"Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17"
189.06982	6271	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
191.08557	7847	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
192.09325	5846
193.10118	21978	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
194.10936	8930
195.11682	34130	"Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True"
196.12472	63633
197.09608	82573	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
198.14032	69150
199.14818	17324	"Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True"
206.10913	15647
207.03249	10277
207.1022	6200
209.13272	15858	"Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True"
210.10408	7057
211.06059	5893
211.11182	74789	"Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True"
211.14821	281095	"Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
212.11972	86130
213.12762	11781	"Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True"
221.13269	47438	"Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
222.13603	6735
223.14825	30175	"Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19"
224.11958	5039
225.043	13026
225.12749	32823	"Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True"
226.17166	102893
227.02219	7074
227.17506	15899
236.15613	10882
239.14314	254460	"Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True"
240.14645	47499
253.15889	13939	"Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True"
254.16666	369947	"Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"
255.16995	72293

NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2652.8
PRECURSORMZ: 357.16022
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H24ClN3O
INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 40
76.01825	16597	"Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N"
77.03862	17372	"Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True"
79.0543	17890	"Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True"
90.03394	25865	"Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True"
91.05431	60624	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
98.99956	13350	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
103.0543	27770	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06995	63689	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
115.05428	39840	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06215	16063	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.0699	22306	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.08559	15347	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
126.01059	26033	"Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True"
128.06212	21367	"Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
129.06993	22296	"Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
130.06517	15165	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.08569	22988	"Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
133.0649	60858	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
144.53047	18455
145.06482	14388	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
147.08044	15003	"Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
149.54082	21034
154.0166	16004	"Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True"
258.04285	30544	"Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O"
260.04019	12594
286.07428	192635	"Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True"
287.07794	31549
288.07138	62836
300.06085	13024	"Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN"
307.168	13054
314.1055	38367	"Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O"
316.10306	13733
342.13669	1229530	"Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True"
343.14023	245419
344.13367	393264
345.13727	77896
357.16022	196321	"Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"
358.16394	41554
359.15714	62894
360.16037	13107

NAME: Octrizole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2571.9
PRECURSORMZ: 323.19928
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H25N3O
INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
77.03863	18782	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04645	13174	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
79.05428	27769	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
91.05432	29870	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
103.05431	19258	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06998	75131	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
120.05559	15106	"Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True"
133.06488	100462	"Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
167.05553	15075
180.08072	11571	"Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
224.08188	61851	"Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
251.10548	17409
252.11322	1118239	"Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True"
253.11659	186776
254.11986	13450
323.19928	15937	"Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"


NAME: 1,2,7,9-Tetrachlorodibenzofuran
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2336.9
PRECURSORMZ: 303.90103
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl4O
INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 51
71.98778	6354
73.04684	6567
85.0072	3732	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.06484	4142
86.0151	8197	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
94.04139	4548
96.98404	3548	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01514	5514
109.00731	5181	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
110.01517	10468
111.02292	4622	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
120.46843	15384
120.98405	7733	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
121.46689	14033
122.46525	3680
134.01515	8360
135.02278	9110	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
136.03082	3552
149.04483	4254
151.02409	4221
151.9502	9670
152.94872	11888
153.06978	4280
153.94743	6322
168.98372	5545	"Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl"
170.99954	66643	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
172.00293	7376
172.9966	21538
204.96072	15944	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
205.96837	22104
206.95769	12364
207.96562	14000
225.04291	4937
229.00153	5594
233.96333	7487
240.93722	99399	"Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
241.94058	9630
242.93437	94620
243.93771	11897
244.93149	28975	"Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O"
268.97846	5468
269.94031	6425
270.92926	4632
271.93719	6699
303.90103	260618	"Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"
304.90427	34421
305.8981	334570
306.90143	42077
307.89508	156830
308.89838	20926
309.89236	33012

NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2425.2
PRECURSORMZ: 391.80484
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 111
73.0468	20803
74.01508	8349	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.0261	6456
77.03856	6348
78.9178	8668
79.05423	6471
80.91576	7084
83.08552	6651
85.00726	13657	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
89.98778	8828
90.49174	8445
91.05425	5979
98.01511	16245
107.97599	18060
108.48001	22263
108.97455	8441
109.00734	24394	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
109.47858	6054
109.97312	10266
117.93704	8905
119.93414	8180
119.97614	9775
121.00729	8239	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01498	19565
125.46046	6226
125.96446	65419
126.96298	69545
127.4647	12707
127.96149	20839
131.97606	12389
132.98401	14981	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.97318	9984
141.9371	13479
142.94492	23957	"Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
143.94344	51923
143.97601	17709
144.94188	18971
146.01502	43687
147.06561	18438
149.0448	9154
160.93324	77641
161.93175	136228
162.43349	19574
162.93025	70496
163.92877	28645
165.9371	9878
167.97618	6187
178.41757	9843
178.91219	16019
179.41629	13981
179.91077	10258
179.9761	17189
180.41475	7403
180.98383	8678	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
181.99159	47999
182.99489	12459
183.98874	20397
195.90208	11277
196.90062	26997
197.89903	26065
198.89761	15484
204.96042	6498	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
209.01154	10182
215.95276	26088
216.96072	27709	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.94971	25120
218.95767	19208
225.91385	6540
227.02205	8703
227.91083	12860
234.97096	12098
251.92938	204565
252.93257	7752
253.92644	231729
254.92966	24022
255.92352	75780
256.92679	5940
257.92053	7713
281.05112	6353
285.8905	22202
286.8985	44814	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
287.88754	7511
288.89548	53191
289.90372	24319
290.89264	32911
299.06155	6560
321.86697	285142
322.86963	16682
323.86395	579819
324.8671	53344
325.86102	360307
326.86414	19326
327.85797	112298
329.85501	12438
356.83582	130115	"Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
358.83295	275554
359.83771	21116
360.82993	219693
361.83466	25148
362.827	59229
363.83261	11157
364.8241	21953
391.80484	177578	"Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"
393.80176	427647
395.7988	442617
396.80209	29585
397.79581	231105
398.79929	11337
399.79297	69810
400.79651	9674
401.78986	12786

NAME: 2,4,6-Trichlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1796.7
PRECURSORMZ: 255.96082
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H7Cl3
INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 54
74.01512	240983	"Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02299	532192	"Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
85.00729	105208	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.0151	142091	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02296	83191	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.00349	158171
93.01135	379941
93.06997	180309
94.0414	118311
94.07775	93957
95.08559	93738
96.98406	104630	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01518	342912
99.02296	214294	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
106.51048	93264
108.98406	102754	"Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99184	497696
110.99033	374867
122.01512	175750
123.02292	213084	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
124.03085	89742
125.03861	90553	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
146.9996	103798	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
147.06561	109760
149.03857	291605	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
150.04637	1766477
151.05412	864407	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.05749	89527
160.00737	118048
169.06474	263277
178.96474	89327
179.06033	177086
184.00746	145972
185.01515	158052	"Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True"
186.02303	6019998
187.02635	805398
188.02004	1977181
189.02336	254876
203.02576	83349
213.0213	120860
219.98413	495442
220.99202	785101	"Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True"
221.98114	413820
222.98906	521690
223.99228	107598
224.98604	88073
239.00105	101582
255.96082	7689247	"Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"
256.9642	1088212
257.95782	7290703
258.96121	963191
259.9549	2322418
260.95825	291612
261.95203	252452

NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2473
PRECURSORMZ: 425.76611
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H2Cl8
INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 189
79.05426	27586
80.06208	19331
83.08553	27022
83.97617	29864
85.00732	30225	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10123	18890
89.98786	69114
90.49177	28120
94.96837	19182	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
103.05421	22009
107.47224	64716
107.97614	107505
108.47074	40743
109.00726	70894	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
109.10123	68684
109.97316	30321
110.10456	21068
119.9994	50497	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
122.01518	26284
124.95669	18175
126.45906	53027
131.97617	46700
133.00742	21176	"Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H"
133.97333	22666
139.14807	18794
141.06984	81948
142.0777	76202
142.44109	34112
142.94501	163849	"Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
143.08551	38967
143.43953	51866
143.94353	340929
143.97614	72716
144.44514	46383
144.94211	144260
145.00723	23088	"Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H"
145.9406	28796
146.015	76949
152.06201	48449
153.06979	136820
154.07768	69625
155.08545	297950
155.97609	71136
156.09331	114348
157.97299	19890
159.92555	45353
160.92375	75938
161.13242	69707
161.92256	41453
163.14806	73260
165.06982	202704
166.07768	42634
167.08545	180807
168.09332	101610
169.10109	694668
170.10445	142134
171.11673	137438
172.12012	37279
175.14801	19825
176.1559	41599
177.16371	40634
177.91374	268655
178.4154	33808
178.91226	133436
179.08537	136058
179.41383	55105
179.9108	389281
179.97592	55102
180.09329	54353
180.41243	54955
180.9093	118996
180.98384	56713	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
181.10103	173318
181.90784	46311
181.97322	32086
182.10889	26317
183.11674	509802
184.12009	112250
185.13236	114292
186.13968	44449
190.07767	38556
190.1676	838155
191.08545	36612
191.93405	26531
192.09316	50704
193.10114	94748
194.10898	45548
195.11673	140457
196.12471	36203
197.13242	189802
198.14021	94421
199.14803	309461
200.15596	67829
201.9135	18047
202.07768	40823
204.0936	23267
204.18263	31164
205.10114	38498
206.10875	19955
207.03236	17913
207.11673	43039
208.12474	18393
209.13246	129910
210.14047	54762
211.14809	58460
212.15631	77031
212.88263	59616	"Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True"
213.16371	56287
213.88113	124056
214.87974	172048
214.94499	34308	"Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2"
215.87808	71574
215.9529	59279
216.87677	68912
216.9563	36497
217.94988	58482
219.11687	23550
223.14807	57316
225.16374	380851
225.91385	40933
226.16644	257027
227.91077	28757
237.16376	64700
238.87959	33329
239.17947	65950
242.19777	29644
246.23451	71985
247.23737	18423
249.91377	86295
250.92181	121754	"Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3"
251.91103	49901
253.19513	55496
254.19795	42747
254.91574	34386
268.93234	20059
269.22073	162034
273.84891	33886
279.21063	17843
281.22656	199358
285.89044	327277
286.89383	91979
287.88751	446306
288.89069	98325
289.88458	218972
290.88803	46692
291.88196	88833
297.84799	24849
307.24197	18507
309.2576	426501
310.26044	145286
319.85141	36596
320.8591	114896	"Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5"
321.8486	71800
322.85638	22803
323.86307	65387
324.85339	105331
326.85062	40742
335.27301	18607
337.289	201784
349.28839	22541
355.82809	488848
356.83151	100301
357.82507	883249
358.8284	162227
359.82217	650631
360.82538	156822
361.81924	183510
362.82257	55454
363.81616	99003
365.3201	290424
390.79776	88649	"Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True"
392.79419	133375
393.80002	18889
394.79114	104713
395.79706	44485
396.7883	92216
398.78491	32389
410.39124	19141
425.76611	184224	"Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"
426.76935	75381
427.76276	1402259
428.76608	195587
429.75974	1711690
430.763	57542
431.75684	1092960
432.76032	145693
433.7536	243125
434.75699	52471
435.75064	35264

NAME: Mirex
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2586.7
PRECURSORMZ: 512.64551
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10Cl12
INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N
INCHI: 
SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 86
94.96834	231901
95.96679	126761
105.93711	88933
112.45268	97699
113.45122	98670
116.90597	399267
117.93709	138020
118.90304	580398
118.9683	136787
119.93417	90483
119.99946	233471
120.90007	142332
129.93716	356842
130.93568	199256
131.93417	280617
140.90594	594941
141.93713	197128
142.903	667466
143.93416	130109
144.90006	189489
148.42004	95552
153.93707	143383
154.90294	69390
155.93411	101282
164.90588	445254
165.90451	473129
166.90294	536820
167.93407	228847
168.89995	111627
189.937	273924
190.90289	100238
191.93407	207119
200.88251	362528
201.87181	178565
202.87959	338494
204.87663	103317
224.90591	108962
226.90298	92047
234.84367	2962400
235.84578	277015
236.84068	4542710
237.84392	421664
238.83771	3008444
239.83984	258351
240.83473	892376
241.83685	72354
242.8318	147848
259.87488	300924
260.84091	91831
261.87189	402656
262.83816	73682
263.86905	199623
269.81265	3570182
270.81592	217905
271.80963	6830630
272.81296	429664
273.80661	5130262
274.80994	336036
275.80356	2275102
276.80682	131951
277.80063	467431
282.8436	93393
284.84073	154617
286.83789	109277
297.8486	86899
305.81241	95847
307.80951	189381
309.80652	126769
329.81238	420944
331.80939	882280
332.81229	84265
333.80643	707434
335.8035	295819
337.80054	70572
352.78116	122592
354.77832	285214
356.77527	218370
358.77249	131841
366.77832	115510
367.78613	103137
368.77554	118290
369.78293	97713
399.75009	121119
401.74728	326085
403.74429	358929
405.7413	227519


NAME: beta-Hexachlorocyclohexane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1775.6
PRECURSORMZ: 271.0274
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N
INCHI: 
SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 69
72.98396	384169	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01509	267435	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02296	588821	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03858	395642	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04642	95462	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
82.94498	989318	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
83.9761	96051
84.98396	1295101	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.97314	88069
86.98103	359906
86.99962	832796	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
88.99665	169236
95.9528	306359
97.94987	198817
98.9996	303620	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
100.99669	93585
108.96066	2580232	"Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
109.96398	100678
110.95768	2025179
110.99955	261929	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
112.00742	248136
112.9547	428432
112.99661	137486
120.96062	684336	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
121.96844	259760
122.95764	421029
123.96552	163100
126.99449	126847
128.00233	110454
129.0101	226107
132.96062	381347	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
133.96843	107178
134.95766	307984
136.97328	85105
139.00572	349256
141.00276	117920
142.92163	294579	"Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
144.91866	404889
145.96838	1290939
146.9157	151827
146.9762	855403	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
147.96541	823903
148.97325	489367
149.96242	142266
155.92937	224069
156.93721	137466	"Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
157.92648	228874
158.9343	82047
162.97112	98488
168.93727	125504	"Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3"
170.93431	86533
172.96669	930803
174.96376	551988
176.96089	93954
179.92955	86736
180.93718	8005130	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
181.94054	631383
182.93419	7765628
183.93758	506364
184.93121	2517101
185.93463	164683
186.92825	261587
216.91392	3001600	"Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
217.91725	269600
218.91092	3878263
219.91429	286021
220.90796	1933846
221.91126	132336
222.90498	416786

NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1732.4
PRECURSORMZ: 281.05096
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N
INCHI: 
SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 62
72.98394	420973	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01508	344355	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02293	843391	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03855	535540	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.0464	134448	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
82.94496	1033768	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
84.98394	1498352	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.981	417274
86.9996	897496	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
88.99664	136765
91.05422	141238
93.0335	138418
95.95278	331149
97.94984	194848
98.99959	284293	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
108.96063	2122936	"Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
110.95766	1887936
110.99952	418339	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
112.0074	320416
112.95468	384484
120.96058	866780	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
121.96836	235192
122.95761	529711
126.99446	199962
128.00227	215272
129.0101	309819
132.96059	347078	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
133.96838	129866
134.95761	296741
139.00569	506250
141.00273	159056
142.9216	246338	"Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
144.91866	470445
145.96834	1843600
146.95738	229861
146.97614	965175	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
147.96538	1286384
148.97322	400014
149.96245	225706
155.92934	537858
157.92641	531812
159.92339	157520
162.97104	179670
172.96664	1385287
174.9637	858189
176.96086	131355
179.92934	137941
180.93713	12834147	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
181.94046	970679
182.93413	12281422
183.93747	776387
184.93117	3885810
185.93452	272499
186.92819	359296
215.90608	134866
216.91385	3267066	"Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
217.90314	424734
218.91086	4126228
219.91422	304314
220.9079	2064129
221.91126	140613
222.90491	459059

NAME: Lindane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1798
PRECURSORMZ: 281.05078
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
INCHI: 
SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 67
72.98392	346306	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01507	283863	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02291	827252	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03854	521830	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04638	120533	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
82.94495	880903	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
84.98393	1283124	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.981	343059
86.9996	769428	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
88.99662	143638
93.03351	162118
95.04912	101671
95.95278	318129
97.94984	188959
98.99956	272628	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
108.96062	2063400	"Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
108.98389	202040	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
110.95764	1817828
110.99954	428181	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
112.00736	345511
112.95464	433826
112.99654	200756
120.96057	767340	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
121.96833	230116
122.9576	476719
123.96544	138736
126.99448	167405
128.00226	153590
129.01007	358017
132.96057	325862	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
133.96841	103966
134.95764	253360
139.00568	578669
141.0027	190310
142.92157	253005	"Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
144.91862	383260
144.96039	150685	"Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2"
145.96832	1566089
146.95738	176457
146.97615	1077879	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
147.96536	1044378
148.97318	611728
149.96242	189060
155.92929	436670
156.93715	136258	"Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
157.92636	445280
158.9342	106663
159.9234	123390
162.97105	132617
172.96664	1083530
174.9637	670213
179.92938	105015
180.93712	10068607	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
181.94046	798400
182.93411	9692896
183.93745	680038
184.93114	3163616
185.93451	205882
186.92819	316104
215.90605	329321
216.91383	2616866	"Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
217.90306	588985
218.91086	3429776
219.91414	418581
220.9079	1628241
221.91106	141636
222.90492	363600

NAME: delta-Hexachlorocyclohexane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1842.6
PRECURSORMZ: 281.05093
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N
INCHI: 
SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 64
72.98393	278143	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01506	214194	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02293	518013	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03854	288799	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
82.94495	712050	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
83.9761	81808
84.98393	1053785	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.98099	275758
86.9996	633753	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
88.9966	125559
95.95277	237072
97.94983	124336
98.99955	187424	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
108.96062	1616225	"Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
110.95763	1228166
110.99952	191925	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
112.00737	242137
112.95466	285821
112.99653	120468
120.96056	649714	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
121.96838	177990
122.95759	395447
123.96545	109075
126.9945	130020
128.00226	120090
129.01009	229560
131.08551	86136
132.09331	286660
132.96057	241360	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
134.9576	175381
139.00566	284244
141.0027	97317
142.92157	225892	"Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
144.91859	316056
145.96832	1107286
146.95737	134826
146.9761	690179	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
147.96533	788565
148.97316	351841
149.04472	106503
149.96242	145401
155.92929	310095
156.93709	89162	"Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
157.92638	310487
159.92337	99730
162.97104	103588
172.96663	731409
174.96368	513795
179.92935	90047
180.93712	7675515	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
181.94044	604221
182.93413	7615834
183.93747	530051
184.93115	2379905
185.93456	150188
186.92816	261535
215.90605	242267
216.91385	2368914	"Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
217.90308	446416
218.91084	2981816
219.91418	321257
220.9079	1422470
221.91119	116297
222.90492	315058

NAME: epsilon-Hexachlorocyclohexane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1865.9
PRECURSORMZ: 281.05087
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N
INCHI: 
SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 66
72.98395	291741	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01508	267745	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02293	645762	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03857	407601	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
81.06989	152702
82.94497	673940	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
84.98395	1035156	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.98101	283576
86.99962	618649	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
88.99663	125194
91.05424	106450
93.06989	158446
95.08552	100721
95.9528	233464
97.94984	143632
98.99961	194295	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
105.06988	296837
108.96065	1429628	"Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
110.95767	1247905
110.99956	295071	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
112.00739	221602
112.95469	275146
112.99657	128338
120.96059	716472	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
121.96841	174392
122.95764	459008
123.96548	95208
126.99451	163314
128.00226	160616
129.0101	267281
132.9606	235371	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
134.95764	169142
139.00571	368698
141.00276	121188
142.92163	271205	"Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
144.91867	401776
144.96043	140369	"Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2"
145.96837	1567280
146.95738	171615
146.97615	700540	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
147.96539	1041368
148.97316	376093
149.96248	177884
155.92934	407584
157.92642	407006
159.92348	130633
162.97107	132921
172.96669	1120919
174.96374	678249
176.96088	94831
179.92947	145486
180.93716	8989883	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
181.94051	719388
182.93417	8633910
183.9375	609149
184.9312	2783688
185.93459	191050
186.92824	299606
215.9061	371951
216.9139	1742588	"Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
217.90309	565640
218.91093	2216978
219.90021	362516
220.90796	1072220
221.91115	116501
222.90498	216193

NAME: Pentachlorobenzene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1554.6
PRECURSORMZ: 247.85138
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6HCl5
INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 52
73.00726	304979	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.04676	364776
83.9761	512048
88.9566	338761
89.95515	291683
94.96823	264956	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.97608	393485
105.9371	341048
106.93564	482397
107.97605	3027434
108.97946	331676
109.97312	1002613
117.93704	980587
119.9341	638600
123.92545	374543
124.92394	502738
125.92247	345898
130.94487	272813	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
141.93704	1531404
142.94487	2193958	"Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
143.93408	1129393
144.94188	1369258
158.93973	314515
166.92145	483781	"Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3"
168.91855	400213
176.90579	1314124	"Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True"
177.91357	1846280
178.9028	1333999
179.9106	1770860
180.89984	516547
181.90764	582234
195.92409	324503
197.92116	242608
212.88248	2178814	"Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True"
213.87181	480949
214.87953	2892730
215.88255	382112
216.87657	1383853
218.87372	314371
240.88866	2019893
242.88576	2530689
244.88281	1256784
246.8799	262926
247.85138	14920448	"Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"
248.85472	985790
249.84834	23894644
250.8517	1550090
251.84531	15203124
252.84865	896086
253.84238	4936534
254.84575	305542
255.83942	769271

NAME: Hexachlorobenzene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1744.5
PRECURSORMZ: 281.81253
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6Cl6
INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 50
70.96829	270855	"Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl"
71.08552	382184
75.02605	1021127
87.04404	610367
88.45273	156594
89.03851	155843
94.96831	460754	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
96.98398	331128
105.93717	655143
106.93568	804273
107.93418	431393
117.9371	752050
119.93417	461349
129.9371	239527
131.93419	184843
140.90594	464817	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
141.9371	3602775
142.90298	778037
143.93411	2203985
144.93742	252052
145.93115	332172
164.90585	200069	"Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3"
166.90286	191535
176.90585	1560908	"Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3"
178.90289	1562723
180.89992	497093
197.13231	210614
211.87474	2434128
213.87176	3006915
214.87502	194827
215.86882	1516281
217.86581	327010
246.84361	2669540	"Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True"
248.84064	4360202
249.84308	271439
250.83769	2734454
252.8347	890719
274.84982	224693
276.84674	342538
278.84402	236546
281.81253	7820156	"Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"
282.81589	506675
283.80948	15203980
284.81287	989666
285.80646	12114351
286.80984	798560
287.8035	5219412
288.80692	310973
289.80057	1266524
291.79761	166467

NAME: 2,4'-Dichlorodiphenyldichloroethylene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2107.7
PRECURSORMZ: 315.93729
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H8Cl4
INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N
INCHI: 
SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 53
74.01511	394944	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02295	444058	"Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
86.01511	178602	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02296	949146	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03078	337780	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
98.01513	347713
99.02296	498410	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
105.01131	1108692
105.51301	175727
106.00983	330483
109.99178	325102
110.99029	245844
121.99178	507204
122.99959	636034	"Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
123.99815	218896
125.03858	171452	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
137.03854	208042	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
139.98009	224579
140.97861	232773
149.03854	338464	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
150.04634	514923
163.05415	312895	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
169.96837	260238
171.96541	191752
174.04633	1201023
175.05405	981373	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
176.0619	4273755	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06526	617277
193.06473	292976
199.03076	178828	"Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
210.02303	1979445
211.0309	597332	"Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl"
212.02004	633392
213.02798	194279
244.99204	292362	"Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True"
245.99974	16682564
247.00301	2590782
247.99667	10858925
248.99998	1604505
249.99373	1826956
250.99702	254898
279.96072	392015
280.96878	833549	"Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True"
281.95779	408405
282.96579	791907
284.96292	237202
315.93729	2722342	"Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"
316.94058	387267
317.9343	3443356
318.93765	500840
319.9313	1639326
320.93466	240583
321.92834	344672

NAME: 2,4'-Dichlorodiphenyldichloroethane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2185.6
PRECURSORMZ: 301.05832
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10Cl4
INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N
INCHI: 
SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 45
73.04679	131354
74.01508	294517	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02293	644146	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
81.52684	168585
87.02294	253354	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03076	502348	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
96.03378	185607
98.01511	114628
99.02293	163054	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
102.0464	235660	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
136.00738	306702
137.01518	190389	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.00444	170033
139.05411	210713	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
149.04478	232713
151.05408	141817	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06187	171356
163.05412	752376	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06189	715588
165.06973	6513828	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.0731	892465
174.04626	200568
176.0619	1447570	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06973	574752	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.07753	817903	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08101	167836
199.03073	3164483	"Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
200.0386	2224420
201.02777	1337845	"Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2"
202.03563	809119
203.039	130910
212.03862	1373955
213.04192	258939
214.03564	441187
225.04282	242563
227.03664	199273
235.00748	11147123	"Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
236.01079	1229978
237.00444	7034778
238.00777	782476
239.00148	1067891
239.09473	170807
245.99968	129434
247.99655	148575
299.06155	178785

NAME: 2,4'-Dichlorodiphenyltrichloroethane 
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2336.2
PRECURSORMZ: 321.92813
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H9Cl5
INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 66
74.01512	136353	"Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02296	246773	"Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
81.52686	99307
87.02296	170598	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03078	237326	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
95.08556	54098
96.03386	84142
98.01511	73628
99.02293	133347	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
105.01132	139916
106.00983	68583
122.99962	112294	"Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
136.00743	264563
137.03857	91407	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
138.00446	122629
139.0542	70798	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
149.0448	101467
150.04646	108714
151.05409	63349	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
162.04633	55993
163.05417	408080	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06194	426916
165.06979	2990469	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07317	423620
169.96838	74595
170.97615	83307	"Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2"
171.96542	60952
172.97319	85674
174.04628	144912
175.05412	119578	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
176.06195	806894	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06525	219859
178.07756	124331
193.0648	55929
199.03081	961054	"Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
200.03867	842271
201.02788	433569
202.03577	280363
203.0389	58632
210.02304	143105
211.03131	74063	"Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl"
211.06042	88326
212.0387	982343
213.04192	164529
214.03571	299552
232.992	56981	"Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2"
235.00755	5386767	"Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
236.01086	745878
237.00452	3435183
238.00786	476798
239.00159	583055
240.00508	74517
245.9997	865812
247.00273	174524
247.99672	583312
248.99971	114885
249.99384	103538
280.96875	119520	"Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"
281.97662	202429
282.96576	137895
283.97366	175790
284.9628	60788
285.97092	53943
315.93722	135226
317.93433	160217
319.9313	74795


NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2339.3
PRECURSORMZ: 319.89587
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl4O2
INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 66
70.07767	2036
77.03859	6958	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
82.07768	3058
83.97614	6197
84.98395	11067	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
92.06209	4710
96.98401	13512	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.98249	7298
99.0227	4665	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
104.06208	6710
105.06992	5648
106.07769	2621
109.10122	2898
112.97882	2565	"Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
114.97585	3986
115.05426	5949
121.0647	23604
124.03071	3694
131.08556	4713
146.07253	2568
150.04442	6189
157.10101	2073
157.99173	5469
159.94757	9133
160.94627	7867
166.07744	4011
167.05536	4300
169.03456	3674
173.13238	2633
184.08829	6706
192.98012	2529
193.96837	54233
194.9959	2409
195.96542	39275
196.97511	4054
197.13187	2283
207.03224	3611
207.10199	3165
208.03175	2517
220.95566	2357	"Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O"
225.04289	13755
227.92934	4071
228.93707	5130	"Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3"
230.93425	12714
230.9808	2425
239.17924	2598
256.93222	52443	"Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O"
257.93555	8501
258.92932	44747
260.9263	32075	"Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2"
262.92346	2084
268.97861	2141
282.05096	2501
283.03036	2806
284.92712	22368	"Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True"
286.92426	21218
288.92075	6964
319.89587	68609	"Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"
320.89963	19553
321.89291	201528
322.89581	15220
323.88989	78287
324.89316	4390
325.88702	5397
356.07016	17772
400.98398	2025

NAME: 2,4,4'-Trichlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1905.2
PRECURSORMZ: 255.96072
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H7Cl3
INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 40
74.01511	362321	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02294	807502	"Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
85.00729	127419	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01508	162282	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02295	136960	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.00346	162225
93.01131	624346
94.00983	177287
98.01511	348515
99.02292	371828	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
109.99179	509319
110.99031	437917
122.01505	173550
123.02289	264199	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
124.03074	121914
125.03858	164032	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
149.03853	339675	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
150.04633	2123600
151.05411	1159387	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.05743	136887
160.00731	174886
169.0647	381472
179.06027	251090
184.00728	147058
185.01515	189170	"Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True"
186.02295	7140482
187.02626	968763
188.01996	2351637
189.0233	237938
219.98402	467887
220.99208	328157	"Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True"
221.98102	380332
222.98904	230166
255.96072	10793160	"Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"
256.96405	1401491
257.9577	10422625
258.96109	1264260
259.95474	3346546
260.95807	411088
261.95181	365239

NAME: 2,2',4,5,5'-Pentachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2135
PRECURSORMZ: 323.88284
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 81
73.00732	49115	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.04685	53340
73.51125	59996
74.01511	165272	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02298	48845	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
85.00733	94807	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01511	78988	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
91.49956	51376
92.0035	259166
92.5052	52327
93.00208	85932
96.98405	71619	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01518	260689
99.02298	131533	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.9762	83899
108.98404	404978	"Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.98254	309832
110.98106	104312
119.99942	47711	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
121.00726	59211	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01511	204103
123.02295	133375	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
126.97234	511145
127.97086	576667
128.4725	63082
128.96938	164455
131.9762	63983
137.03868	49392	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
143.95284	77054
144.45683	45391
144.95134	157259
145.45546	54036
146.01509	188732
147.02287	185153	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03073	179377
149.03859	224942	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
157.99167	61544
161.94116	68060
162.93964	75797
163.9382	67183
181.99173	80837
182.99957	204808	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
184.00738	1189237
184.9966	49662
185.01071	197139
186.0044	413810
187.00778	48114
193.96841	54801
205.92654	60721
217.96851	416228
218.97646	315808	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
219.96552	305748
220.97353	187740
221.96256	73169
236.98686	72373
238.98399	48982
246.9825	79209
253.94518	3888313
254.94844	421478
255.94218	3700773
256.9455	395366
257.93924	1194810
258.9426	90453
259.93628	133179
287.90637	54496
288.91412	1152832	"Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
289.91681	180443
290.91113	1581260
291.91388	164712
292.9082	700410
293.91098	62132
294.90521	164324
323.88284	2519352	"Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
324.8862	253157
325.87982	4484672
326.88315	453855
327.8768	2812167
328.88016	331733
329.87387	899687
330.87717	113344
331.87085	152004

NAME: 2,3',4,4',5-Pentachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2262.5
PRECURSORMZ: 323.88257
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 58
74.01506	121761	"Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
85.00724	50108	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01505	74621	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
92.00343	189857
93.00198	69927
98.01509	182582
99.02291	88572	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97611	56733
108.98394	260170	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.98245	208258
122.015	124258
123.0228	88868	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
126.97224	372193
127.47389	58260
127.97074	327513
128.96925	78844
132.98389	52453	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
143.95276	68973
144.9512	101142
146.01497	87971
147.0228	119807	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03061	117157
149.03848	150431	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
162.93951	64638
181.99155	57645
182.99936	127651	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
184.00722	833968
185.01054	166521
186.00423	268578
203.92932	79849
205.92633	77316
217.96829	343836
218.97614	174083	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
219.96532	244678
220.97337	115430
221.96231	54197
236.98679	89669
246.98233	69443
253.94498	2202976
254.94827	311280
255.94197	1979242
256.94528	280347
257.93903	611890
258.94235	83724
259.93622	52433
287.90594	47028
289.90302	131453
290.91144	53359
291.91907	91471
323.88257	2916298	"Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
324.88596	383362
325.87955	4664260
326.88287	585781
327.87649	2744785
328.87982	371195
329.87357	928666
330.8768	124664
331.87054	133304

NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2356.3
PRECURSORMZ: 357.84372
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 94
73.04677	37322
74.01508	72012	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
83.97615	65446
85.00729	78595	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01507	66445	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
90.49171	37211
91.05424	37488
91.49025	34765
98.01511	172025
107.97614	49246
108.48	59586
108.98397	318358	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.47859	71962
109.98247	259236
119.97612	55278
120.98383	37309	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
121.00719	64004	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01503	147119
123.02286	50120	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
125.96446	166625
126.96297	137117
127.96152	53454
131.97612	90947
132.98392	99028	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
137.03859	34213	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
143.95274	477648
144.45442	39984
144.95125	623040
144.98379	36440	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
145.45291	63006
145.94977	266997
146.015	149023
146.45143	35546
146.94829	47659
147.02281	93557	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03059	101898
149.04475	43584
156.98378	37056	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
157.99165	61243
161.43738	36083
161.93176	63881
162.43587	58508
170.99942	34702	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
179.92001	102524
180.91856	121919
180.96053	40100	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
181.91713	37788
181.99161	246728
182.9994	191896	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
183.98871	96091
184.99641	39095
203.92938	41978
204.91838	34124	"Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4"
215.95274	40255
216.96054	91272	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.96837	1054255
218.97166	204929
219.96539	671639
220.96874	80982
221.96242	111605
225.0428	37277
227.92924	48760
229.92635	43381
237.89034	38952
239.8875	62659
251.92935	229459
252.93759	212847
253.92645	220901
254.93457	204139
256.93176	63527
287.9061	2293216
288.90939	308496
289.90311	2906178
290.90637	378323
291.90015	1211029
292.90338	182757
293.89722	304835
294.90036	38263
322.87479	486244	"Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
323.87903	84400
324.87183	781733
325.87616	58304
326.86887	491506
327.87302	57032
328.86588	149591
357.84372	1755078	"Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
358.84705	227966
359.84067	3308778
360.84402	427879
361.83768	2589457
362.8411	338154
363.83466	1091533
364.83798	147240
365.8316	254076

NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2293.5
PRECURSORMZ: 367.8283
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 118
73.00729	49024	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.04681	57476
73.5112	29476
74.01509	67967	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
83.97617	56218
85.00727	64327	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.0151	55344	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
90.49173	44002
90.99567	32472
91.05427	27277
91.49959	30919
96.98402	30930	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01512	133004
99.02289	39595	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97611	84343
108.48003	50116
108.98398	298489	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.48566	54479
109.9825	215494
110.98105	61171
119.97614	49388
120.98393	29741	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
121.00719	51469	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01508	119989
123.02285	49211	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
125.96448	145901
126.96298	139985
127.96149	45906
131.97614	77638
132.98392	81237	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.97311	43869
134.98088	36438
137.03854	32557	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
143.95279	426571
144.45441	46231
144.95128	518072
144.98401	28770	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
145.45294	59909
145.9498	375499
146.01502	146001
146.4514	27963
146.94827	51493
147.02286	155576	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03067	82838
149.04477	38976
155.97597	38072
156.98386	37017	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
157.99165	46142
160.93318	31362
161.43715	39863
161.9317	55568
162.43587	60388
162.93028	40911
163.43442	39603
168.98369	38898	"Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl"
170.99942	33348	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
178.92154	37180	"Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True"
179.9201	61517
180.91866	105500
180.96054	47535	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
181.91719	31389
181.99167	171559
182.99937	165339	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
183.98871	80929
184.99661	45156
191.95267	32998
193.94952	25740
201.01007	28268
203.92946	46036
204.91864	27706
205.92651	44218
215.9528	32365
216.96065	79414	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.96841	914005
218.97163	174850
219.96542	573949
220.96875	82699
221.96249	94643
225.04279	34534
227.9294	34191
229.92654	34162
234.97116	27562
237.8904	26616
239.88756	32340
251.92949	188559
252.93764	185949
253.9265	225013
254.93463	178664
255.92358	91846
256.93185	63653
270.94806	36967
272.94516	26749
280.94339	29758
287.90616	1931071
288.90942	262630
289.90314	2492554
290.90637	318058
291.90021	1180105
292.90341	148383
293.89728	267800
294.90008	29057
322.87488	566478	"Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
323.87881	99462
324.87186	932705
325.87595	121902
326.8689	579577
327.87176	72427
328.86597	185670
330.86307	28803
357.84375	1294426	"Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
358.84711	162895
359.84073	2498988
360.84415	310415
361.83774	1928409
362.8411	245951
363.83472	820674
364.83807	103641
365.8316	195654

NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2504.8
PRECURSORMZ: 391.80481
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 122
73.00728	35826	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.0468	39971
74.01507	30362	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
83.97613	42210
85.00726	39218	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01507	36870	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
89.98776	40502
90.49173	45364
90.99559	27944
91.05424	30969
95.9761	22043
97.00721	20897	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
98.01511	61238
106.94494	23188	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.47217	27740
107.97608	102915
108.47995	57727
108.98386	33828	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.00729	67820	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
110.0151	58007
117.9371	21693
119.9761	44531
119.99937	54729	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
121.00717	34394	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01507	72476
125.46052	34042
125.96443	203426
126.45897	55841
126.96295	200972
127.46461	34183
127.96147	56168
130.94495	26910	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
131.9761	86933
132.98379	60059	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.97319	34141
141.9371	26207
142.94493	112323	"Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
143.94345	129582
143.976	29648
144.94194	57527
146.01498	170141
147.02278	73125	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
155.97597	41708
156.98387	30091	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
157.97296	26358
160.93321	275102
161.43491	39307
161.93175	455646
162.43341	49854
162.93027	222075
163.43188	35040
163.92874	87935
166.94495	27256	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
167.9761	40242
168.94196	23075
178.41779	25465
178.91216	42363
179.41618	34941
179.91072	44525
179.97597	100996
180.41473	45014
180.98386	75325	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
181.99155	179822
182.99496	33027
191.95273	42602
193.94974	25912
195.9019	31066
196.90054	74280
197.89903	56754
198.89754	38073
203.92952	26883
204.96051	26554	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
206.9763	20614
214.92139	24094	"Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3"
215.95273	137657
216.96066	114687	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.94974	119056
218.95775	78085
219.94693	30079
237.8904	20626
251.92937	726661
252.93256	139554
253.92639	717337
254.92966	96889
255.92346	195870
256.92676	31453
261.89026	21240
263.88751	32346
285.89047	103154
286.89841	153754	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
287.88745	151855
288.89545	191413
289.88464	85894
290.89255	94385
291.90131	37011
321.86694	1209727
322.87012	160656
323.86392	1933824
324.8671	247500
325.86096	1138098
326.8641	153575
327.85797	360189
328.86121	50951
329.85492	25574
356.83578	309802	"Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
357.84088	47489
358.83282	517099
359.83777	90974
360.82986	440087
361.83398	69329
362.82694	180250
363.83026	22548
364.82376	28817
391.80481	803866	"Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"
392.80817	104528
393.80167	1690056
394.80502	232676
395.79871	1517478
396.80212	216255
397.79572	817244
398.79916	119227
399.79269	220494

NAME: 2,2',5,5'-Tetrachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1967.4
PRECURSORMZ: 289.92169
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6Cl4
INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 70
72.98392	71693	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
73.0468	80242
74.01507	336544	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02293	367713	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
85.00728	138714	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01507	161851	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.0229	93097	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.00343	567988
92.50509	85530
93.00199	198648
96.98392	115879	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01507	404479
99.02289	308638	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
106.51041	78043
108.98396	201972	"Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99176	853173
110.49343	97244
110.99026	579734
111.98881	85321
122.01504	252879
123.02286	360572	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
124.0307	133618
126.97225	267640
127.47623	73300
127.97077	254758
128.4747	72290
128.96934	80746
135.02289	83372	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
144.96051	112378	"Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
145.95906	116038
146.01498	100325
146.99942	129562	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
147.02281	222398	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03059	135381
149.03848	557144	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
150.04626	1694279
151.04958	235049
158.99947	82437	"Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl"
160.00728	74173
169.96825	89886
184.00725	795416
185.01506	544444	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
186.00429	337156
187.01213	154308
193.96826	82187
203.02562	305147
205.02272	95630
213.02127	202593
219.98395	7135788
220.98724	927331
221.98093	4612360
222.98428	591045
223.97798	763507
224.98137	92759
253.94502	129445
254.95282	3046484	"Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
255.95593	477836
256.94983	2943332
257.95288	384284
258.94696	913976
259.94989	106619
260.94409	100056
289.92169	4850866	"Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
290.92505	625450
291.91867	6226534
292.92203	807667
293.91571	2993889
294.91898	378662
295.91266	648459
296.91586	79360


NAME: 2,3',4,6-Tetrachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1958
PRECURSORMZ: 289.92172
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6Cl4
INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 61
74.01507	168854	"Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02292	192552	"Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
85.00725	77142	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01504	81705	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02292	61389	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.00343	345697
93.00201	111447
96.98399	67706	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01508	239063
99.02291	155481	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
108.98396	127841	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.99177	414078
110.99027	278224
111.02286	62866	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
121.02834	84986
122.01504	148529
123.02286	210108	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
124.03072	54174
126.97225	181145
127.47397	57521
127.97076	165187
128.9693	58802
146.015	98418
147.0228	89928	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
147.06548	86753
148.03066	69753
149.02322	1010868
150.04628	971692
151.04956	137323
160.0072	56012
177.09088	57300
182.99928	55799	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
184.00726	527912
185.01514	327636	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
186.00426	222024
187.01215	91797
193.9682	60086
203.02564	159382
205.02277	57946
205.08565	57595
213.02129	110882
218.97629	61407	"Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True"
219.98398	3719134
220.98724	579427
221.98097	2286110
222.98425	322337
223.97798	390997
253.94499	148375
254.95299	329668	"Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
255.94209	187557
256.94998	349915
257.9393	94393
258.94702	103314
289.92172	4329966	"Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
290.92511	612410
291.9187	5407150
292.92203	783945
293.91571	2553950
294.91888	377218
295.91263	535235
296.91598	73875

NAME: 2,3',5',6-Tetrachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1964.7
PRECURSORMZ: 289.92172
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6Cl4
INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 51
74.01507	4419034	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02293	6029389	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
85.00727	2330167	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01507	2539083	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
92.00343	10022139
93.00198	3206603
98.01509	7002333
99.02289	5541008	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
108.98393	1858136	"Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99176	9472445
110.99026	7249389
122.01502	2568782
123.02285	6152980	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
126.97224	4695100
127.47616	1590950
127.97076	4936486
128.47467	1699812
144.9839	1557854	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
146.01492	1600908
146.99951	1744582	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
147.0228	3618044	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03066	2657064
149.03845	9980351	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
150.04626	28800946
151.04962	2782250
169.96837	1575990
184.00726	15267581
185.01498	10438484	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
186.0043	6247950
187.01201	3361732
203.02566	2998792
219.98396	114490120
220.98727	15845796
221.98094	75084184
222.98424	10050279
223.97798	12443963
224.98134	1557077
253.94496	3163522
254.9529	17607464	"Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True"
255.94205	5443356
256.94998	17173664
257.95276	3018352
258.94696	5393340
289.92172	122066280	"Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
290.92508	15353658
291.9187	154295952
292.92203	20451212
293.91568	61936836
294.91894	9001801
295.91263	11631765
296.91598	1904012

NAME: 2,2',3,4',5-Pentachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2134.2
PRECURSORMZ: 323.88272
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 89
73.00729	1413012	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.5112	828937
74.0151	2308691	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02293	862082	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
83.97614	948542
85.00729	1343116	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01511	1285818	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
91.49956	828504
92.00346	4153861
92.50514	619015
93.00204	1172871
96.98399	1005127	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01511	3613357
99.02293	1828363	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97612	1159370
108.98399	5734263	"Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.48568	742034
109.98249	4221164
110.981	1390199
119.97619	789206
120.98395	882507	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
122.01507	3084588
123.02289	2629704	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
124.03074	616613
126.97229	8263970
127.47397	1095289
127.9708	8049811
128.47246	890525
128.96932	2529931
131.97607	880075
132.98396	1166189	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
134.01502	785739
134.981	694237
137.03859	789862	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
143.95277	1944843
144.45679	667913
144.95129	2619597
145.45532	834756
145.94984	1074221
146.01508	3121011
147.02284	2908670	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03067	2710110
149.0385	3709466	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
157.99167	883768
158.9995	623553	"Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl"
162.93959	939836
163.93811	645968
181.99165	1207834
182.99951	3261786	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
184.00729	18871096
185.01062	3407926
186.00435	6227024
187.00768	727016
193.96832	875071
205.92641	584848
217.96838	6022010
218.9764	5208298	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
219.96542	4627166
220.97346	3082795
221.96242	1099147
222.97046	618837
236.98692	1136109
238.98372	682602
246.98245	1204291
248.97952	815047
253.94508	57280164
254.94836	7761293
255.94206	55440044
256.9454	7009622
257.93912	17478932
258.94244	2150148
259.93622	2007112
287.90591	785468
288.914	23386100	"Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
289.9169	3832980
290.91101	29685224
291.91394	4005193
292.90805	14183492
293.9111	1775306
294.90497	2984590
323.88272	35021692	"Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
324.88605	4293714
325.87967	55625832
326.883	7154100
327.87665	34696428
328.87997	4499654
329.87372	11441034
330.87711	1418243
331.87076	1811195

NAME: 2,3,3',4,5-Pentachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2258.7
PRECURSORMZ: 323.88266
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 58
74.01507	1480924	"Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02294	969196	"Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
85.00728	921775	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01508	788128	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
92.00344	3230023
93.00199	968051
98.01511	2377935
99.0229	1229602	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97609	1234356
108.98396	4200307	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.98248	3404975
122.01504	2039627
123.02287	1803384	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
126.97226	5951016
127.97076	5522212
128.47243	704096
128.96927	1830038
131.97609	1113315
132.9839	900849	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
143.95276	2042551
144.95128	2883706
145.94977	1107744
146.01503	2175366
147.0228	1674502	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03064	1605556
149.0385	3296970	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
182.99945	2475054	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
184.00726	15100134
184.99654	711499
185.0106	2250271
186.00429	4730404
193.9682	768854
217.96837	5214658
218.97638	3481540	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
219.96535	4231638
220.9735	2006493
236.98671	956661
246.98244	932084
253.94501	38403068
254.9483	5545256
255.94203	36823152
256.94534	3474397
257.93909	11322146
258.94244	1595360
259.93619	1010009
287.9061	1353893
288.91422	1334546
289.90314	1845523
290.91119	1870134
323.88266	43504888	"Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
324.88602	3190552
325.87961	69130656
326.88296	5999174
327.87656	43809764
328.87994	5217890
329.87363	13903349
330.87698	1536312
331.87064	2172725

NAME: 3,3',4,5,5'-Pentachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2316.2
PRECURSORMZ: 323.88278
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 59
73.00732	876875	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
74.01511	2011304	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
83.97617	860068
85.00729	1040532	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.0151	1022134	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
92.00346	3116206
93.00201	1008347
98.01513	2732094
99.02295	1703694	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97613	934995
108.98399	4744768	"Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.9825	3377600
110.98101	1075884
122.0151	1821010
123.02293	1686068	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
126.9723	6111749
127.47396	862206
127.97081	5795984
128.96933	1829834
132.98396	949485	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
143.95281	1700985
144.95132	2217990
145.94981	882647
146.01504	1415864
147.02287	1890160	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03068	1831282
149.03856	2685573	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
162.93965	883833
181.99164	899784
182.99953	2628383	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
184.00734	13264301
185.01067	2448793
186.00436	4226800
217.96843	5755302
218.97649	3884486	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
219.96545	4241614
220.97359	2342590
221.96252	1004010
236.98683	1022114
246.98244	1003759
253.9451	34761116
254.94846	4932495
255.94211	33294622
256.94546	4374900
257.93915	10524256
258.9426	1364412
259.93628	1144513
287.90622	1272897
289.9032	1959947
291.90027	1307598
323.88278	47302104	"Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"
324.88611	6032019
325.87973	75422216
326.88306	9608936
327.87665	47349400
328.88004	6017132
329.87369	15151001
330.87704	1884597
331.87082	2327663

NAME: 2,3',4,4',5',6-Hexachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2305.4
PRECURSORMZ: 357.84381
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 92
73.0073	1335048	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.51123	663367
74.01509	1204484	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
83.97615	998969
85.0073	968546	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01511	936857	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
90.49174	938040
90.99562	645830
96.98392	624273	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01512	2406776
99.0229	635152	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97614	1442993
108.48004	1052114
108.98399	4852882	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.48563	1050958
109.9825	3702698
110.98102	955794
119.99947	774392	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
121.0073	840742	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01508	2094049
123.02284	876160	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
125.96446	2576642
126.96302	2626334
127.96146	787590
131.97607	1444228
132.98396	1355399	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.97305	811757
134.98096	660191
143.95281	6949772
144.45444	783555
144.95129	8602262
145.45294	1003153
145.94981	6544343
146.015	2706630
146.94833	1072226
147.02284	3247631	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03064	1428140
157.99167	880584
161.43727	1004084
161.93185	812571
162.43571	1630895
162.93036	647704
163.43433	1031423
168.96046	708801	"Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
179.9201	936038
180.91864	1703436
180.98376	924600	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
181.99162	3164480
182.9994	3298858	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
183.98872	1449937
184.99651	991955
203.92941	801798
205.92648	847739
215.9528	576653
216.96071	1801653	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.96841	15290175
218.95776	1132590
218.97171	3016501
219.96544	9521972
220.96875	1373041
221.96251	1576848
227.92937	662560
229.92647	597331
251.92946	3722046
252.93759	3722838	"Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3"
253.92647	4167814
254.9346	3586176
255.92349	1614014
256.9317	1169147
287.90616	31820882
288.90948	4399560
289.90314	40485136
290.90652	5437886
291.90018	19605134
292.9035	2509861
293.89728	4191456
322.87485	2923034	"Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
323.86426	1060358
324.87192	4496002
325.88031	1103428
326.86893	2946534
328.86588	924025
357.84381	29869508	"Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"
358.84717	3866049
359.84076	57028544
360.84412	7236262
361.83771	44783812
362.84116	5676280
363.83475	18634246
364.83789	2427742
365.8316	4302496
366.83496	572278

NAME: 2,3,3',4,5,6-Hexachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2357.8
PRECURSORMZ: 357.84369
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 104
73.00728	251454	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
74.01508	366070	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02293	367961	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
83.97616	294491
85.00725	418892	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
91.49953	283128
97.00732	392521	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
98.01509	281507
99.0229	311640	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97608	369111
108.98394	2181578	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.48558	387763
109.98245	1440639
117.93705	337337
119.9761	662423
121.00717	360073	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01502	771255
125.96442	1266073
126.4661	469269
126.96294	1219177
127.46696	284794
127.96144	370956
130.94495	291081	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
131.97609	1442170
132.98392	280461	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.97316	427863
137.03851	291538	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
140.90581	244690	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
141.93709	752446
142.94496	411002	"Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
143.95274	3565736
144.45436	410113
144.95126	3051477
145.4529	489107
145.94975	2040617
146.01498	660408
146.94827	302051
147.02278	1216762	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03061	1193733
155.976	686115
156.98384	241009	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
160.9332	479063
161.43729	318829
161.93172	885015
162.43593	434564
162.93028	514086
163.43434	281251
165.937	240996
166.94475	296857	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
178.92156	572332	"Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3"
179.92006	424405
180.91855	279969
181.99159	636678
182.9994	1461336	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
183.98869	498377
184.99644	448225
193.96831	312512
201.91365	313873
216.96062	658632	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.96834	8389829
218.95766	336845
218.97162	1529098
219.96535	5302854
220.96874	812624
221.96239	939484
225.91354	407466
227.91072	344461
238.87964	396996	"Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5"
250.87978	263145	"Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5"
251.92937	1710636
252.93752	1529643
253.92641	1861917
254.93452	1343625
255.92345	771049
256.93155	451566
263.8877	253133
273.84851	239282
286.89822	293085	"Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True"
287.90607	15321887
288.90939	2391700
289.90305	19137548
290.9064	2805571
291.90012	8967636
292.90341	1243676
293.89719	1968694
294.90045	260167
321.86688	456940
322.87491	830664	"Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True"
323.86408	1063280
324.87186	1337288
325.87997	909981
326.8689	909766
327.87738	399537
328.86572	300288
357.84369	12992713	"Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
358.84708	1856743
359.84064	23564186
360.84399	3399987
361.83758	18467184
362.841	2580178
363.8346	7369355
364.83792	1125528
365.83151	1612944
366.83478	258171

NAME: 2,3,3',4',5',6-Hexachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2356.1
PRECURSORMZ: 357.84381
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 97
73.00728	2001439	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.5112	888113
74.0151	1842665	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
83.97616	1526535
85.00728	1628015	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01511	1366227	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
90.49174	1248544
90.99564	830658
91.49023	894521
97.00726	917867	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
98.01511	3617165
99.02293	870585	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.9761	2254180
108.48005	1358138
108.984	7655590	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.4786	1433628
109.98252	5312850
110.981	1364056
119.97611	1175901
121.00717	1206170	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01506	3341147
123.0229	1207866	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
125.96448	4264626
126.963	3894158
127.96148	1312804
131.97615	2122677
132.98395	2094210	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.97311	1194141
134.981	1058660
143.95281	9675491
144.45444	1069360
144.95131	12390048
145.45296	1478164
145.9498	9017158
146.01502	3783948
146.94832	1226440
147.02284	4203972	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03068	2326924
155.97601	847179
156.98384	888677	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
157.99176	1209532
160.9332	1034838
161.43747	884724
161.93181	1728172
162.4357	1288316
162.93034	1094655
163.43446	823267
168.9418	1008663
178.92152	917980	"Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True"
179.92004	2443621
180.91858	3005291
180.96042	1552710	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
181.9171	899890
181.99164	4571687
182.9994	5260609	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
183.98871	1973912
184.99644	1452372
204.96062	874804	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
205.92647	841973
215.95279	1051354
216.96068	2733484	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.9684	22377460
218.95779	1576934
218.97174	4294898
219.96542	14193202
220.96875	2031920
221.96251	2304943
227.92946	916763
229.9265	891234
251.92946	5269947
252.93761	5308805	"Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3"
253.92647	5806923
254.93456	5061928
255.92364	2290014
256.93173	1722982
287.90616	45088884
288.90945	6196442
289.90314	59052752
290.90646	7574166
291.90018	28169676
292.90353	3448884
293.89725	5903061
322.87488	3360516	"Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True"
323.86414	1393039
324.87201	5498215
325.88	1072410
326.86902	3467760
328.86612	1026676
357.84381	42607844	"Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"
358.84717	5473458
359.84076	82236640
360.84412	9960571
361.83771	65406020
362.8411	8307757
363.83472	27444266
364.83804	3473612
365.83157	6450292

NAME: 2,3,3',4',5,6-Hexachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2360.8
PRECURSORMZ: 357.84372
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 64
73.00726	154588	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.51115	91322
74.01509	134361	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
83.97617	98881
85.00727	170146	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01511	102755	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
90.49174	89333
98.01509	225434
107.9761	167810
108.98396	759054	"Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.47864	122336
109.98246	518143
110.98093	103489
122.01506	144111
125.96446	384918
126.96297	218407
127.9615	97388
132.98395	173538	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.97313	114920
134.98091	80850
143.95276	815390
144.95126	946592
145.45296	135219
145.94977	711756
146.01497	302571
146.94824	145203
147.02278	427874	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03062	155194
155.976	94804
156.98393	95909	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
161.93175	198254
179.92004	163013
180.91862	247130
180.98372	123165	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
181.99158	243818
182.9994	485271	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
215.95264	95630
216.96062	199742	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.96837	1874667
219.96538	1460507
221.96242	234049
227.92929	97301
251.9294	481983
252.93759	283269
253.92644	248543
254.93457	392285
255.9236	147868
256.93167	91341
287.9061	4360092
289.90308	5085083
291.90015	2231100
292.90344	100469
293.89719	614535
324.87192	131577
326.86899	86336
357.84372	3741015	"Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
358.84705	137305
359.8407	7998616
360.84406	219766
361.83765	6181728
362.84106	418871
363.83469	2647986
364.83792	132998
365.8316	613472

NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2504.6
PRECURSORMZ: 391.8049
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N
INCHI: 
SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 111
73.00729	686542	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
83.97612	850771
85.00726	799356	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01504	566243	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
89.98778	744837
90.49172	869000
90.99555	556373
95.9761	396846
97.00728	396039	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
98.01509	1184580
107.4722	377646
107.97611	1843994
108.48001	947860
108.98396	967585	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.00729	1650626	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
109.47855	465996
109.97317	377732
119.97607	965078
121.0073	645557	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
122.01503	1032812
125.4605	481384
125.96442	2729466
126.45908	832848
126.96295	3234580
127.46458	577505
127.96147	1035292
130.94495	446993	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
131.97609	1901284
132.98389	810102	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.9731	832827
142.94493	2009310	"Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True"
143.94344	3052032
143.97606	912445
144.94199	1849272
145.00717	602062	"Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H"
146.01498	2816083
147.02275	992037	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
155.97592	643607
156.98392	515365	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
160.93323	4261446
161.43488	527440
161.93172	5616810
162.93024	4427104
163.43192	385800
163.92874	1136300
166.9449	477973	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
167.97598	532801
168.94173	491041
177.9138	520576
178.91214	776584
179.41621	717685
179.91071	748976
179.97597	1560750
180.41482	687004
180.90932	467136
180.98372	739782	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
181.99158	2960392
182.99484	582080
183.98863	664792
191.95254	463413
195.90207	515974
196.90053	1237884
197.89908	1155779
198.89745	626518
215.9527	2484207
216.96065	2488143	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.94972	1323736
218.95773	1026709
219.94688	524760
227.9294	381561
250.92168	860071	"Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3"
251.92937	11578834
252.93257	1989226
253.92639	11297232
254.92964	1216110
255.92346	3549350
256.92673	384236
257.9205	422028
263.88754	408944
285.89041	1803433
286.89853	2707007	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
287.88751	2580656
288.89554	3512341
289.88452	658130
290.89258	1751022
291.88159	554055
292.8895	424499
321.86694	17859912
322.87021	1279525
323.86392	30706872
324.86725	930191
325.86093	19753512
326.8642	1665235
327.858	6149699
329.8551	1037769
356.83582	1109290	"Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
357.84363	755315
358.83286	2486036
360.83002	2171418
361.83694	707133
362.82703	994409
391.8049	14021705	"Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"
392.80823	2225136
393.8017	37165104
395.79868	35567436
396.80209	2538994
397.79565	18712486
398.79907	1073375
399.79269	5893396
400.79611	756458
401.78964	1083357


NAME: cis-Prallethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2097
PRECURSORMZ: 286.00912
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H24O3
INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 55
73.0468	3485
76.03073	1644	"Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False"
77.03854	32650	"Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
78.0464	7447	"Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False"
78.91778	2961
79.05421	56670	"Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
80.05754	4737
80.91573	2058
81.06987	117038	"Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07319	7959
91.05422	23102	"Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True"
92.06198	2986	"Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False"
93.06988	14246	"Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True"
94.04131	2323	"Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08552	28791	"Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True"
102.04638	1524	"Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False"
103.05421	25609	"Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True"
104.06206	3414	"Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False"
105.06987	34198	"Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True"
106.07764	5773	"Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False"
107.08547	6811	"Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True"
108.09332	1405	"Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False"
109.1012	2065	"Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
115.05417	4875	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.08539	3852	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.10109	9429	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
123.11674	131100	"Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12013	13878
125.0961	2212	"Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True"
128.06197	3102	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
131.08553	2737	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.05704	3447	"Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False"
133.06474	6882	"Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True"
134.07254	7743	"Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False"
135.08041	1973	"Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True"
141.06972	2602	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
147.06545	2056
151.024	3887
152.06171	2474
153.0033	2716
153.09091	9960	"Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"
155.08537	1426
168.11444	4821
183.08006	1611	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
192.98	1683
193.04964	3039
208.03142	1634
209.01143	4096
221.08415	2379
265.01968	1850
281.05096	1431
361.02612	1588
401.05399	2560
415.10605	1637
549.16034	1658

NAME: trans-Prallethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2102.2
PRECURSORMZ: 299.06155
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H24O3
INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 64
77.03857	29518	"Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
78.04642	7631	"Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False"
78.91779	1802
79.05423	56765	"Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
81.06989	100583	"Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07321	7537
83.08548	2844	"Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
89.03858	1418	"Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True"
91.05425	21011	"Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True"
92.06204	1650	"Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False"
93.06992	10489	"Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True"
93.94123	1736
95.08554	30522	"Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True"
96.0933	1893	"Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False"
103.05423	21984	"Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True"
104.06204	3310	"Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False"
105.0699	26431	"Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True"
106.07321	5806
107.0855	5804	"Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True"
108.09332	1848	"Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False"
109.10122	5441	"Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
115.05421	1417	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
118.07763	1419
119.08559	2463	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.10115	10034	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
123.11678	115400	"Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12021	14638
125.05972	2925	"Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
125.13243	1409	"Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True"
128.06198	1960	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06984	1221	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.08556	1872	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.05708	3865	"Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False"
133.01358	1281
133.06479	7864	"Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True"
134.07256	7547	"Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False"
135.1167	1294	"Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
138.98785	1304
145.06476	1588	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
149.04478	2719
150.04439	1243
151.02402	1378
151.04156	1492
153.09096	6850	"Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"
154.09404	1629
155.08533	1206
167.05531	1414
168.11443	4174
173.94962	1526
194.99611	1534
211.06036	3222
221.08429	2537
227.02205	2978
229.00137	1221
239.09489	2157
281.05093	2444
283.0304	7340
295.10284	1200
299.06155	2721
327.03543	2045
341.0874	3375
360.02823	1600
387.00201	1986
490.1243	1179

NAME: cis-Resmethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2394.5
PRECURSORMZ: 338.18805
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H26O3
INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N
INCHI: 
SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 74
70.07769	3510	"Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False"
71.08552	21197	"Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
73.04678	4767
77.03856	8628	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04642	5465	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05422	23285	"Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.06203	1944	"Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False"
80.91578	1887
81.06989	96153	"Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.0732	7502
83.0855	23717	"Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
84.09337	2735	"Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False"
85.10119	24189	"Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True"
86.10468	2479
89.03863	2639	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05424	36454	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.06204	4145	"Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
93.06994	8173	"Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
95.08553	26969	"Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
96.0934	2220	"Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False"
97.10121	4761	"Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
99.11684	4921	"Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True"
102.0464	3306	"Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False"
103.05421	3584	"Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True"
105.06991	6015	"Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True"
107.0855	7005	"Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
109.10118	7318	"Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
110.10897	6989
111.11683	5002	"Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
113.13242	3659	"Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True"
115.05422	47963	"Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True"
116.05765	8746
117.06983	8991	"Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
118.07777	2249
121.06471	8312	"Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True"
123.11678	83964	"Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12018	9484
125.13243	2098	"Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True"
127.05419	4706	"Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True"
127.14809	2727	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
128.06203	177502	"Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False"
129.06982	31044	"Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True"
130.07781	2865
139.05428	4981	"Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True"
141.06978	38413	"Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True"
142.07774	12383
143.08548	134305	"Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True"
144.08881	15731
145.0648	6924	"Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
146.07256	2016	"Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False"
151.02396	2692
152.06186	2647
153.06976	4249	"Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True"
155.06021	13523
157.06473	5177	"Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True"
165.06975	1897	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07332	3661
170.07254	5459
171.08034	39488	"Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"
172.08814	23004
184.0881	2283
191.00064	5279
207.03218	3478
210.01092	2131
223.06355	3839
239.09477	5068
268.97839	1807
279.17487	3177	"Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"
281.05112	4049
285.0094	2923
285.07959	2107
299.06152	4915
355.06982	4485
359.02862	3360

NAME: trans-Resmethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2407.6
PRECURSORMZ: 326.96612
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H26O3
INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N
INCHI: 
SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 59
76.03077	6235	"Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.0386	12240	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04644	15050	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05426	82590	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.05761	11321
81.06992	335579	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07323	21731
83.04916	29385	"Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True"
89.03862	15634	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05428	124019	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.06211	14026	"Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
93.06996	23327	"Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
94.04138	10329	"Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08557	69865	"Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
102.04643	12473	"Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False"
103.05426	8861	"Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True"
104.06209	7170	"Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False"
105.06993	16792	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True"
107.08557	19992	"Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
109.10123	7041	"Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
110.10907	13938
115.05426	157655	"Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True"
116.05762	25247
117.06988	27691	"Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
119.08554	11783	"Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True"
121.06481	8628	"Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True"
121.10121	29752	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
123.11682	327467	"Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12019	31329
126.0463	7522
127.05415	17997	"Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True"
128.06206	570465	"Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False"
129.06545	101824
139.05429	12926	"Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True"
141.06987	120877	"Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True"
142.07777	39941
143.08553	382121	"Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True"
144.08888	54648
145.06479	32280	"Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
146.07268	5936	"Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False"
147.06563	14518
147.08026	8246	"Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True"
149.04482	6220
151.11166	5992	"Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True"
152.062	14102
153.06979	5850	"Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True"
155.06035	34942
157.06483	17003	"Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True"
161.05974	5743	"Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True"
166.09874	14167	"Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False"
170.07251	10417
171.08035	112530	"Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"
172.08826	62862
203.14313	10474	"Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O"
207.03226	8127
239.09486	13133
279.17438	14067	"Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O"
285.00973	6077
323.16406	7549	"Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"

NAME: cis-Tetramethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2448.8
PRECURSORMZ: 327.03519
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H25NO4
INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N
INCHI: 
SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 41
70.07772	3204	"Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False"
77.03857	16516	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.91779	3265
79.05423	3114	"Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
80.06206	11895	"Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False"
80.91577	6056
82.07771	7123	"Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False"
83.08552	6697	"Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True"
91.05425	15744	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06992	14017	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
93.94128	3024
95.08553	9494	"Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
105.06993	12040	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.04131	2863	"Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False"
107.04915	18566	"Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05692	11930	"Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False"
109.10126	5001	"Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
121.06472	7453	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.1168	10641	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
128.06204	3733	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
135.04404	32272	"Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True"
153.06984	2976	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.08527	4164	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
164.07051	278034	"Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"
165.07387	29044
167.05531	3470
183.08028	15423	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
211.00819	4021
211.06033	5791
225.04283	13760
225.11238	4767	"Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4"
226.04178	4429
227.0221	5511
229.00142	4649
239.09482	2864
265.01965	3277
266.99908	6288
281.05106	3075
282.05084	3896	"Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"
359.02835	3395
360.02795	3051

NAME: trans-Tetramethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2468
PRECURSORMZ: 327.03525
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H25NO4
INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N
INCHI: 
SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 22
77.0386	85960	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05426	185780	"Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
80.06209	39322	"Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False"
81.06992	238572	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07327	18511
91.05428	70720	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06995	81922	"Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
94.04137	19517	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08556	74522	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
105.06994	26822	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04917	218032	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05698	47704	"Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False"
120.0808	17837	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.10122	38092	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
123.11681	214163	"Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12022	18323
135.04407	149140	"Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True"
136.0394	27262	"Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True"
164.07054	1199881	"Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"
165.07394	163046
167.0855	14565	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
182.10455	14693

NAME: Bifenthrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2464.2
PRECURSORMZ: 355.06982
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C23H22ClF3O2
INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N
INCHI: 
SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
77.03857	56682	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
91.05428	100368	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True"
115.05423	122107	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
127.03537	55190	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
139.05417	57087	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.05103	322726	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
152.062	292204
153.06981	394468	"Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True"
154.07318	73353
164.062	117682
165.06984	3238298	"Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True"
166.07752	3989494	"Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False"
167.08099	657728
168.08434	59478
176.06198	72465	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
178.07765	460872	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08542	552822	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.0932	388519
181.10103	5209914	"Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"
182.10442	725352
183.10777	59089

NAME: Fenpropathrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2481.2
PRECURSORMZ: 349.16678
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H23NO3
INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 69
75.02606	21733
76.03074	29588	"Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03857	105064	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04642	27807	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05424	69907	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
81.06988	63172	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.04913	171589	"Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True"
84.09336	60414	"Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
88.03075	28879	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03857	32140	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05426	46676	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06992	20062	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04134	21484	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08555	196618	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.1012	651080	"Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True"
98.10455	46424
103.04164	30056	"Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N"
109.06481	20103	"Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
114.03384	84286	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05422	147127	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04945	105405	"Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
123.0804	87746	"Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O"
125.09609	349595	"Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True"
126.0994	27717
127.05423	26839	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
139.0542	55523	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.04935	33649	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.06982	234500	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07312	31073
151.02402	50197
152.06195	372541
153.06973	218476	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07329	44228
155.0603	40137
165.06982	21401	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.05533	74360
168.05702	57491
169.06464	131102	"Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
170.06793	20079
177.0573	21624	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
178.06494	48570	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
179.06027	46954
180.08066	340758	"Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06464	1984242	"Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06801	282913
183.08025	39950	"Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
190.06497	31057	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
197.05971	37224	"Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
198.06734	23097	"Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
206.05997	122488	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.03224	40348
207.06775	61437
208.07568	119643	"Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
209.08347	322968
210.06744	257220	"Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False"
211.06042	41834
219.0679	42983
225.04282	93236
227.02205	36968
239.09485	76553
247.09908	23685
265.0733	507390
266.07654	85455
290.15393	29532	"Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO"
299.06155	100278
304.16953	40606	"Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO"
334.14356	86672	"Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True"
349.16678	32043	"Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"
359.02826	32863

NAME: cis-Phenothrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2517.1
PRECURSORMZ: 344.97644
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C23H26O3
INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N
INCHI: 
SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 62
71.08557	2068	"Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
73.04684	3255
74.01511	2771	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
77.03858	17028	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04645	6383	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05424	34612	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.06201	2646	"Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False"
81.06992	139601	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07329	10900
83.08548	4451	"Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
85.10121	3210	"Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True"
89.03856	20323	"Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
90.04649	3300	"Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
91.05427	21053	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
93.06995	12634	"Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True"
94.04136	2226	"Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08556	28649	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
97.10124	3940	"Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
105.06994	10218	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08556	8615	"Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
109.10121	5332	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
115.05421	24369	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.062	4087	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06989	2007	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
121.06476	16522	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.1168	159763	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12017	20311
127.05409	2537	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06204	13877	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06984	9809	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.08556	2872	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
139.05412	6769	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06985	13690	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07776	3222
145.06485	3199	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
147.06561	2715
152.06195	14319
153.06979	47488	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07768	19145
155.08546	29344	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.08885	7023
164.06192	2460
165.06982	39600	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07314	7208
168.05693	45313
169.06473	11368	"Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
181.06467	22646	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
182.07252	15465	"Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
183.08037	191193	"Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
184.08824	50440
185.09148	5285
191.00078	2084
193.04996	3269
197.05969	2005	"Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2"
207.03229	4256
226.04187	8326
235.11165	2640	"Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"
252.07819	2175
266.99912	2135
281.05112	2430
299.06162	2428
355.0697	6142

NAME: trans-Phenothrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2532.4
PRECURSORMZ: 344.97592
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C23H26O3
INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N
INCHI: 
SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 55
73.04681	13420
77.03858	52518	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04643	28011	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05424	189951	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.05762	13406
81.0699	671296	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07324	50495
89.03859	85456	"Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
90.04642	15755	"Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
91.05425	99517	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
92.06212	10222	"Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False"
93.06994	30829	"Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True"
95.08554	142619	"Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
97.10126	8682	"Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
103.05421	10791	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06992	48131	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08554	43491	"Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
109.1012	17047	"Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
115.05424	89082	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.05759	19074
121.10118	71248	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
122.10449	9420
123.1168	858460	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12022	93773
127.05424	11767	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06203	76050	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06982	53668	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
139.05417	29552	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06985	61809	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07764	15454
145.06483	15527	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
149.04478	19722
152.06195	54945
153.06978	212194	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07761	86475
155.08539	129738	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.09328	29425
157.10109	10623	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
164.06201	17449
165.06981	177375	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07312	30136
168.0569	209911
169.06468	60402	"Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
181.06467	122415	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
182.0726	53973	"Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
183.08034	808940	"Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
184.08366	223484
185.09157	14542
193.07591	14464
197.05942	16694	"Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2"
198.06747	8806	"Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
209.01154	9507
225.04285	10057
227.02208	10678
252.07805	12081

NAME: cis-Cyphenothrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2652.8
PRECURSORMZ: 375.18237
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C24H25NO3
INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N
INCHI: 
SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 69
76.0308	4979	"Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03858	42402	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04642	8623	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05424	98211	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.0576	11842
81.0699	373502	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07323	20638
83.04915	9802	"Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True"
88.03082	3963	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03857	5668	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05426	45265	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06207	4737	"Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False"
93.06992	40490	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
94.04136	6308	"Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08556	86727	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
96.08891	8937
97.06485	11502	"Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
97.10121	13769	"Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
103.05417	4774	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06989	23485	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08554	19232	"Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
109.10122	12700	"Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
111.04412	4320	"Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True"
114.03388	14935	"Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05422	30482	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04941	10578	"Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
119.08559	5121	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.10117	99111	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
122.10449	10491
123.11679	378371	"Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12021	39539
126.04621	3840
139.05421	13615	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.11174	22582	"Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True"
140.04938	5227	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.06981	30149	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07314	6038
149.09592	5489	"Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
151.02406	13523
152.06197	84833
153.06972	47916	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07307	9579
155.06023	7438
155.0854	7302	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
165.06978	4995	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.05531	23188
167.10655	23884	"Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True"
168.05695	20042
169.0647	25870	"Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
170.06805	3908
177.05734	4641	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
178.07764	9313	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.0603	5629
180.08072	42508	"Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06468	253709	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06807	37325
190.06493	6970	"Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3"
197.05975	11441	"Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
198.06735	4936	"Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
206.06003	26244	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.03218	16884
207.06807	15919
208.03154	8365
209.08353	41255
210.08673	6747
211.0605	5062
226.04187	4267
252.07782	10732	"Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"
299.06155	4258

NAME: trans-Cyphenothrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2656.7
PRECURSORMZ: 365.31995
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C24H25NO3
INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N
INCHI: 
SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 64
75.02611	4378
77.03859	35509	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04643	4554	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05425	78019	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.05759	7270
81.06992	305071	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07324	21961
83.08556	8374	"Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
87.04401	3452	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
88.03074	5432	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
91.05428	38140	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06995	32349	"Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
94.04137	4757	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08556	70935	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
96.08889	3834
97.1012	10088	"Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
103.0542	5766	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06992	18854	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08553	14383	"Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
109.10126	8980	"Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
114.0338	14910	"Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05424	25587	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04938	10372	"Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
119.0855	5175	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.06481	4597	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
121.10118	81102	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
122.10458	8481
123.11681	320912	"Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12022	32617
127.05429	3815	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
139.05426	10204	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.11171	20968	"Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True"
140.04938	5273	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.06984	25699	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
149.04482	6578
149.09604	4960	"Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
151.02403	9407
152.06198	71352
153.06979	33407	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07314	6561
155.08548	6155	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
167.05533	20198
167.10664	16279	"Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True"
168.05704	14904
169.06467	21256	"Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
178.0649	6974	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
179.08545	8206	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.08069	34821	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06468	207550	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06816	29384
183.08026	5955	"Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
190.06496	5926	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
197.05975	7559	"Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
198.06731	3217	"Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
206.05997	20629	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.0323	12998
207.10205	11773	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
208.03143	7608
209.08356	33809
210.08681	4434
223.06329	3229
228.02113	3623
252.07788	8357	"Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"
355.06982	6181

NAME: Flucythrinate_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2833.7
PRECURSORMZ: 451.1593
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C26H23F2NO4
INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 73
77.03861	47578	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04647	12606	"Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
79.05428	17752	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
89.03862	21908	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04646	22093	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05431	44702	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
94.0414	14884	"Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04922	24032	"Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
103.05429	10637	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06999	17936	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.04141	8249	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
107.0492	208568	"Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.0525	24633
114.03388	15984	"Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05429	52515	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04954	20987	"Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
117.06991	17562	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.08565	9800	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.06486	18386	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.04408	11835	"Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2"
127.03095	33413
128.06209	7807	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06988	13217	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.08559	13625	"Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.04445	9814	"Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True"
133.06486	25170	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
134.07266	8643	"Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O"
139.0542	13285	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06993	43487	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07774	9875
145.06477	7872	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
149.04489	16185
151.02416	15217
152.06204	84996
153.06985	50974	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07765	14273
155.06035	11997
156.03812	24124
157.04596	741528	"Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True"
158.04932	68372
163.00771	22953
165.00484	11601
167.05547	9069
168.05705	23979
169.06476	25196	"Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
171.06155	59081	"Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O"
173.04094	41608	"Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2"
178.06508	14396	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
180.08073	59033	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06477	339918	"Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06821	48509
183.08055	14893	"Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
184.03307	141135
185.03645	13253
190.06508	8658
197.05983	29711	"Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
198.06772	12695	"Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
199.0929	314386	"Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"
200.09628	40481
201.03586	19271	"Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True"
202.0388	8323
206.06018	26498	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.03235	15731
207.06795	15243	"Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False"
208.07593	20273	"Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
209.01166	71986
209.08366	64899	"Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
210.08688	10189
210.99083	7675
225.04298	244372
225.07846	244219
226.04186	47316
451.1593	18375	"Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"

NAME: Flucythrinate_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2862.3
PRECURSORMZ: 451.15881
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C26H23F2NO4
INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 61
75.02608	9835	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
78.04642	11877	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
90.04644	11871	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
92.06208	7175	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
95.04919	16920	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08556	19345	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
103.05427	8719	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06992	6626	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04916	145936	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05249	18718
114.03386	12011	"Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05424	36857	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06983	10023	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.08559	7378	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.06478	13114	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
128.06198	6557	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
133.06477	21167	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
134.03618	6817	"Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
141.06984	26395	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
145.10106	8976	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
151.02406	7548
152.06195	11820
153.06979	34890	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07327	8230
155.08554	9240	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.0379	21817
157.04588	548015	"Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True"
158.04922	48818
168.05705	12295
169.03459	8562	"Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4"
169.06462	22589	"Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
171.06145	38776	"Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O"
173.04086	17505	"Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2"
178.07767	7732
180.08067	27264	"Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06467	183257	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06808	17540
183.08017	12481	"Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
184.03294	90567
184.08815	8372
185.03638	6447
197.05974	8016	"Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
199.0928	214037	"Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"
200.09621	18311
201.03571	30565	"Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True"
206.06012	15284	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.03229	15547
207.10191	11469	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
209.08356	37763	"Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
210.08676	6151
210.99084	6629
211.06044	7976
225.04286	126499
225.07837	142583
226.04186	36572
227.02212	21444
266.99918	6939
281.05106	7481
283.03043	6404	"Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2"
285.00973	9335	"Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F"
299.06162	5597	"Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"

NAME: cis-Fenvalerate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2945
PRECURSORMZ: 419.1279
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C25H22ClNO3
INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N
INCHI: 
SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 65
75.02608	14592
77.03857	59264	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04643	17589	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05424	12359	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
88.03068	11536	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03858	111874	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04639	17455	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05426	37782	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.08555	16786	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
103.05421	34196	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.0699	13386	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
113.01526	26712	"Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True"
114.03378	33206	"Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05422	155035	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06203	64961	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06986	40815	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
124.00746	61833
125.01525	1120647	"Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01859	112807
127.01228	363147
128.06203	41546	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06982	15483	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.08546	12477	"Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
139.03087	90597	"Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
140.04958	12352	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.01009	65617	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
141.06985	132381	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
143.00719	13904
147.03142	35364
151.02403	31766
152.00226	300698
152.06195	132072
153.06975	77394	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
153.99933	56006
154.07773	15741
155.0602	16457
165.06978	15733	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.06209	205940	"Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True"
168.0569	58484	"Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
169.03464	41486
169.06471	162993	"Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
170.0126	11503
170.07259	35482	"Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False"
171.00203	11332	"Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl"
178.0649	17341	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
179.06042	13127
180.08061	85110	"Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06465	479338	"Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06808	69678
190.06514	11516	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
197.05952	60943	"Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
198.06729	29730	"Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
206.06001	44585	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.03223	29534
207.06813	23357
208.03139	26373
209.01155	16664
209.08351	115820
210.08673	22656
223.06335	12484
225.04283	602857	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
225.07832	590504
226.04164	90837	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
285.00961	12327	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
419.1279	30668	"Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"

NAME: trans-Fenvalerate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2965.3
PRECURSORMZ: 419.12869
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C25H22ClNO3
INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 82
71.08554	7711	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
73.04681	10862
77.03858	16299	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05424	8628	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.06208	3330	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
80.91576	3133
81.06988	3747	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.08556	3097	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
87.04416	3656	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
88.03076	3573	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03856	28448	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05426	16170	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06995	3924	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04134	13047	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08552	3618	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.0934	3031	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
102.04642	3711	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05428	5490	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06204	3832	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06993	7059	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
109.10121	3341	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
114.03381	7158	"Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05422	19832	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06208	20080	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06985	12445	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
121.06476	6311	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
124.00743	14435
125.01526	302741	"Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01864	26226
127.01229	74137
128.06198	12554	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06985	6061	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.08563	7320	"Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
139.03091	26390	"Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
141.01016	18461	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
141.06985	36405	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
147.06546	8247
149.04478	6476
151.024	9991
152.00227	4231
152.06195	30126
153.00325	3032
153.06982	19135	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
153.99933	13681
154.0777	7049
155.08548	5171	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
165.06982	5298	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.0733	3468
167.06207	54223	"Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True"
168.05696	14804	"Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
169.03462	36311
169.05924	21108
179.08546	4064	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.08073	15938	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06467	111029	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06819	8898
183.0804	6012	"Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
191.00081	5435
192.97998	3358
196.97513	10079
197.05966	7276	"Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
198.06732	7332	"Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
206.06024	6273	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.10207	3838	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
208.0313	7578
209.08366	10678
210.08675	5559
211.99058	3792	"Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO"
223.06364	3465
225.04283	148599	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
225.07834	87530
226.04158	29587	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
227.0221	15595	"Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
228.02106	6429
229.00133	8917	"Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2"
251.00397	3618
265.01971	5738
267.99817	3123	"Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN"
283.03036	11754	"Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl"
324.98624	3642	"Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl"
341.01706	3741	"Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl"
419.12869	8535	"Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"

NAME: Deltamethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3045.5
PRECURSORMZ: 489.12466
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Br2NO3
INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N
INCHI: 
SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 144
73.04682	6109
74.04641	4386
74.97178	1157
76.03079	4920	"Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03859	15839	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05425	3383	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
79.92563	1996
80.06211	2591	"Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
80.91576	2614
81.92363	3400
85.1012	4531	"Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
87.0441	1854	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
88.95096	1647
89.0386	5018	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
89.95053	1151
90.04645	893	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05428	30144	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.0621	10288	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06994	18118	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04137	2501	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
97.1012	1073	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
102.04642	3174	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
104.06209	4116	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06993	3640	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.0414	3391	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
107.04924	3037	"Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
109.1012	2807	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
113.13238	1370	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
114.03397	3197	"Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
116.062	3106	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.01863	3231
120.05693	1520	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
128.06209	3048	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06984	2893	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
133.01356	2148
133.10121	2847	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
134.10908	971	"Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
135.11681	1928	"Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
138.00792	1124
139.05431	3624	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
142.07771	2077
147.06555	9190	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
149.13249	1731	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
151.14793	1058	"Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
152.06206	4040
153.00334	3192
153.06976	1741	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.98259	1623
155.0855	2016	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
162.96991	2227
163.06074	1642
164.94897	4087
166.07318	1655
166.92834	2539
167.0554	3177
169.03461	7625
171.01392	4434
171.98817	51678
174.99394	1043
179.03442	2660
179.08551	1281	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
179.96428	1900	"Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2"
180.08067	16942	"Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
180.98013	1804
181.0647	88628	"Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06799	8941
182.95955	2271
183.27495	887
184.0881	943
191.00095	9064
192.00044	3494	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
193.04985	3576
197.05959	3886	"Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
197.13219	1585	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
197.97476	1910	"Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3"
203.00092	982
206.06027	4348	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.03229	40656
208.03137	5965	"Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO"
209.0116	5472
209.08368	2994
212.06384	4079
213.00639	2981
213.05748	1351	"Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3"
215.08551	1759	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
215.98541	2730	"Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3"
221.08437	4719
222.08392	2104
223.02722	1109
224.02643	1093
226.04184	8433	"Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2"
229.00143	10038
230.98068	1621	"Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br"
234.9727	1028	"Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO"
240.0943	1187
248.98883	1568	"Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO"
250.90617	6525	"Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True"
252.90463	24991
252.98344	2526	"Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2"
254.90257	8882	"Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O"
254.96288	1930	"Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3"
265.01978	5779	"Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO"
266.01993	3206
266.99918	13519	"Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"
267.0686	2400
267.99817	4604
268.97842	5193	"Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3"
270.97528	2364	"Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO"
271.02756	1676
279.07202	2095	"Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br"
285.00973	1242	"Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3"
285.07947	5094
286.00916	2061	"Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3"
287.00653	2243	"Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO"
295.10263	1817
300.06073	4617	"Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2"
302.05896	985
323.00699	2381	"Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO"
324.98645	4040	"Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2"
327.99686	1275	"Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2"
339.03857	3477	"Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO"
341.01767	5920	"Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2"
342.01788	2554
343.99786	1644	"Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3"
344.97632	1961	"Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3"
345.97668	2638	"Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N"
355.06986	3949	"Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO"
357.0657	4465
387.00247	2777	"Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2"
387.07144	1639
399.00595	1401
400.98492	1093	"Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"
401.98511	1228
413.05759	928
415.10706	2801
416.10822	2490
429.08856	3227
430.08932	2048
431.08691	2595
432.08722	1382
447.34723	2964
475.07217	3739
475.14255	2122
504.10764	1890

NAME: Chlorpyrifos oxon
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1968.1
PRECURSORMZ: 307.92197
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11Cl3NO4P
INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N
INCHI: 
SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 93
75.02606	5795
77.03854	8689	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05421	10229	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.91576	6251
80.97361	34554	"Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True"
87.99484	7710	"Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN"
90.99433	15903	"Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True"
91.05423	7956	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
97.10118	13163
97.97922	75207	"Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
98.98415	134531	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
99.97622	21345
105.06988	7870	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.94496	82884	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
108.94201	59882
109.0049	233500	"Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True"
110.93906	9710
113.97414	12154	"Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO"
119.08546	6909	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.94204	5589
131.0855	6320
132.94806	14900	"Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3"
133.95584	27539	"Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N"
134.94505	5844
135.11684	7455
135.9529	17775
145.10114	7791
149.95064	17171	"Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P"
151.94777	10507	"Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP"
159.11674	7871
160.9429	12961	"Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False"
161.95078	7424	"Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True"
163.9478	10746	"Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP"
167.91679	37317	"Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP"
168.92459	131890	"Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P"
169.91383	44483
170.9216	134959
171.95169	16125	"Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N"
172.91875	37535
177.9455	15520	"Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P"
179.91682	20829	"Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True"
180.92459	13340	"Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False"
181.91373	8671
182.92175	6792	"Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4"
187.14789	7921
189.16356	6040
189.98181	32077	"Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P"
191.97899	10723	"Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP"
196.91951	281194	"Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False"
197.92316	30739
198.91653	253516
199.92435	24542	"Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP"
200.91356	81410
201.92142	8257	"Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P"
202.91087	7596
205.93243	9174	"Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP"
206.94031	29286	"Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P"
207.92946	13213	"Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P"
208.93724	30536	"Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4"
209.92729	15647	"Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True"
210.99078	7417	"Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P"
211.92448	8101	"Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP"
223.94295	19304	"Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P"
225.04277	8244
225.94009	15950	"Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP"
229.19476	6663
240.90929	6439
241.91696	541866	"Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P"
242.92032	32488
243.91408	347865	"Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO"
244.21399	13134
244.91745	20500
245.9111	54352
251.93748	6728	"Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True"
257.22623	11696
259.88275	13548	"Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True"
261.88052	17356	"Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP"
268.97821	12675
269.94836	381008	"Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True"
270.9516	33395
271.94546	246556	"Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P"
272.94907	16751
273.94244	31812
277.89368	73737	"Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True"
279.89072	73106	"Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P"
281.88782	18790
287.91391	8471	"Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True"
297.97955	174921	"Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"
298.98257	14997
299.97653	108395
300.06042	20068
300.97998	10650
301.97369	11266

NAME: lambda-Cyhalothrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2585.3
PRECURSORMZ: 449.1003
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C23H19ClF3NO3
INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N
INCHI: 
SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 41
75.02607	21074	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
77.03859	83914	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05426	26414	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
89.0386	23474	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05427	104355	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06997	21923	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.04917	29882	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
109.04479	23297	"Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
114.03384	26572	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05424	106324	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04951	47140	"Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
127.03536	34574	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
139.05426	41828	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.05103	964333	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
145.0258	25674	"Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3"
151.02406	30861
152.062	254284	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
153.06979	169294	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07324	23030
155.06026	22386	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
159.0416	34850	"Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2"
161.05722	300326	"Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True"
168.05693	68358	"Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
169.0647	105447	"Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
177.02759	26019	"Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True"
178.06508	33451	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
179.06032	35785	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
180.08073	329106	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.0647	2081925	"Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06804	271768
183.08037	39087	"Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
197.03386	577028	"Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"
198.03719	75738
199.03093	162571
206.06004	49001	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.06796	63048
208.07571	122351	"Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
209.08357	274066
210.08684	63100
225.04288	61505	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
314.07883	29814	"Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"

NAME: Tefluthrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1811.8
PRECURSORMZ: 383.08758
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H14ClF7O2
INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N
INCHI: 
SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 26
77.03858	280385	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
87.02296	197477	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
91.05427	592372	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06993	244846	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
101.01977	347618	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
107.02916	336119	"Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F"
125.01978	262532	"Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2"
127.03537	2989056	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
128.03871	229570
137.01971	578238	"Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2"
141.051	5219536	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
142.05437	476028
143.01024	233560	"Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True"
145.02589	279103	"Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True"
157.02585	445659	"Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True"
159.04155	316456	"Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True"
161.05719	1793897	"Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True"
163.01645	236417	"Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True"
165.02583	359237
176.02438	404157
177.03206	17756670	"Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True"
178.03536	1512541
191.01131	191421	"Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O"
197.03381	3212558	"Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"
198.03716	273577
199.03088	1031588	"Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"

NAME: Transfluthrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1902.5
PRECURSORMZ: 338.04614
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H12Cl2F4O2
INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
INCHI: 
SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 55
72.984	135721	"Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True"
75.00414	219782	"Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2"
77.03861	315433	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05428	257644	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
81.01356	97454	"Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
81.06994	152393	"Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
84.984	229683	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.99969	168153	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
89.03863	137478	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05428	3563412	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05762	315817
92.99474	83785	"Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3"
93.06996	335026	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.04919	129490	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
99.00413	221285	"Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2"
101.01979	117413	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
108.96071	248360	"Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
109.06489	358466	"Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
110.95774	222972
112.00748	80571
113.00092	81353	"Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4"
113.01527	193389	"Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True"
115.03094	103570	"Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True"
119.06043	291199
120.96069	114854	"Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True"
122.95774	176220
124.9556	85831	"Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O"
125.01534	365426	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
127.03094	3306818	"Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
128.03433	382819
129.02795	1121039	"Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2"
130.03139	119634
137.00095	144372	"Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4"
137.05975	161977	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
141.02591	120028	"Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2"
143.01034	1309310	"Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True"
144.01375	84344
149.04486	111851
153.01015	198105	"Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
155.00717	75117	"Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O"
160.99196	75411	"Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2"
163.01645	7489238	"Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True"
164.01984	577055
165.00458	1073062
166.00792	77233
167.00162	169406
176.99576	159450	"Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O"
189.03212	188907	"Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4"
191.00232	80325	"Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True"
243.07919	162500	"Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4"
292.99878	141189	"Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True"
307.05072	95586	"Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O"
335.04565	602262	"Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"
336.04907	95435
337.04263	191767

NAME: cis-Permethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2686.3
PRECURSORMZ: 375.05478
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H20Cl2O3
INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
INCHI: 
SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 35
77.0386	122044	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04646	35948	"Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05428	34425	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
89.03862	174542	"Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
90.04647	31073	"Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
91.05429	436047	"Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
115.05429	138131	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
127.03095	550642	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
128.06209	175988	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02797	251794
130.03139	31150
139.05423	29418	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06988	37237	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
152.06201	128686
153.06985	427458	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07765	168769
155.06033	40228	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
155.08548	351746	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.08885	39178
163.00758	308163	"Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
165.00464	205199
165.06987	430868	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07327	64548
167.00165	29505
168.05693	454171
169.06032	80604
181.06476	223111	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
182.07265	136206	"Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
183.08038	2873350	"Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
184.08372	449815
193.07593	32400	"Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl"
218.04939	30618
219.08066	36934	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
225.04292	31963	"Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2"
255.05728	70393	"Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"

NAME: trans-Permethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2701.9
PRECURSORMZ: 375.05478
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H20Cl2O3
INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N
INCHI: 
SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 39
77.0386	89998	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05428	24399	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
89.03861	144267	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04646	28973	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05429	419906	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05766	39375
93.06997	44665	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.04922	32163	"Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
108.96074	24573	"Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
109.06482	34539	"Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
115.05427	152096	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0576	22450
119.06042	31463
127.03095	532000	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
128.06209	151615	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02797	244909
130.0314	21956
139.05424	44160	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06988	69483	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
152.06203	105191
153.06985	358315	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07767	143242
155.08548	264732	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.08887	42405
163.00758	318749	"Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
165.00462	200413
165.06987	357098	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07333	54206
167.00165	36417
168.05696	389725
169.06036	90372
181.06477	171677	"Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.07266	120269	"Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
183.0804	2148120	"Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
184.08377	342251
185.08702	25043
193.07596	31093	"Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl"
219.08066	22534	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
255.0573	44634	"Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"

NAME: cis-Allethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2071.8
PRECURSORMZ: 285.00964
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H26O3
INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 51
77.03857	28189	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04641	3627	"Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False"
79.05422	114084	"Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
80.05756	7447
80.91576	5079
81.06988	167646	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07324	15296
83.0855	5395	"Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True"
91.05424	44509	"Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True"
92.06205	7027	"Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False"
93.0699	41981	"Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True"
94.04133	7185	"Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08552	41118	"Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True"
96.08888	4779
97.1012	8812	"Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True"
104.06192	2446	"Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False"
105.06988	26241	"Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True"
106.07774	3017	"Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False"
107.08551	15735	"Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True"
108.05694	20025	"Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False"
109.10114	7918	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
111.04401	2981	"Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True"
111.11678	5504	"Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
116.06206	2359	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
119.08556	7810	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.06475	17662	"Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True"
122.06799	2713
123.11676	161507	"Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12018	16329
125.0596	5034	"Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
128.06195	4120	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
130.07761	2114
133.06482	5107	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
134.07256	3275	"Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False"
135.08032	5794	"Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True"
136.08823	33292	"Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"
137.09152	6315
149.13231	2844	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
150.04417	5103
153.09084	12718	"Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"
168.11429	5728
193.04967	3075
210.01076	3623
221.08417	4618
223.06361	4912
240.09386	3075
252.98322	1767
285.00964	7726
326.96594	1685
356.06967	6731
417.03497	1843

NAME: trans-Allethrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2075.1
PRECURSORMZ: 301.05789
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H26O3
INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 47
77.03854	47154	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04639	11001	"Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False"
79.05421	185043	"Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
80.05749	14070
80.91573	3163
81.06986	245694	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.0732	16380
83.08545	3569	"Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True"
91.05421	117345	"Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True"
92.05756	10904
93.06988	65191	"Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True"
94.04131	10420	"Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.0855	63316	"Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True"
96.08887	6089
103.05421	4124	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06985	33523	"Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True"
106.07327	6329
107.08549	34703	"Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True"
108.05691	31851	"Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False"
109.10116	10746	"Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
111.04398	3585	"Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True"
111.11684	3119	"Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
115.05418	3425	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.04904	8690	"Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True"
121.06473	30147	"Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True"
122.10892	4851
123.11674	260756	"Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.12011	26556
125.05964	7241	"Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
133.06473	5951	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
135.08037	3383	"Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True"
136.08816	55709	"Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"
137.09142	7685
139.11165	3724	"Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True"
153.09082	21039	"Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"
154.0775	3701
165.06969	2825	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.05522	4493
168.11432	8785
209.01143	3741
221.08417	3143
227.02193	3590
237.16348	3050	"Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
281.05087	4505
285.00961	6199
355.06961	4563
359.02817	5503

NAME: cis-Cypermethrin_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2809.3
PRECURSORMZ: 415.03662
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Cl2NO3
INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
INCHI: 
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 80
71.08553	9519	"Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
73.0468	6543
75.02607	13304
76.03078	5603
77.03856	50472	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04641	10999	"Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05423	85538	"Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.06203	4496	"Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
81.0699	16871	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.0777	6905	"Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
83.08553	8188	"Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
84.98397	4436	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
89.03857	6375	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05425	23828	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06205	17591	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06992	48544	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.07774	72686	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
95.08554	20713	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.08881	5993
97.10124	5001	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
99.11686	4058	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
103.05421	5792	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06992	15398	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08553	13278	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
115.05421	32285	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04942	19272	"Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
119.0855	4808	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
123.11676	7641	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
125.01533	5886	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
127.03088	102233	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
128.062	22950	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02791	11900
135.1167	7001	"Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
140.04935	5764	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.06984	35669	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07774	5538
145.10089	7786	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.06545	12140
151.02405	6605
152.06197	36771
153.00331	6812
153.06972	33055	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.06033	4182	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
163.00751	51893	"Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
164.01082	5093
165.00455	23021
165.06975	6434	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.00156	7461	"Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O"
169.06454	26034	"Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
170.06796	4715
172.99597	39000
173.94968	5611	"Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO"
174.99385	20628	"Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO"
178.0649	12688	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
179.06033	5617	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
180.08066	33155	"Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06467	392954	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06804	43407
192.98001	5461
194.99583	4050
197.05963	14743	"Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
198.95419	3943
206.05998	27828	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.03224	23960	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
207.10181	17154	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
208.07565	23728	"Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
209.01155	12704
209.08348	70404	"Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
210.08675	12542
214.98561	4107
221.0843	5177	"Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2"
223.06351	6795	"Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
225.04283	4609	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
226.04163	5544	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
265.01968	5158	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
266.01938	4396
281.05102	7803	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
285.00958	40974	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
301.05817	4633	"Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2"
355.06967	4065	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"

NAME: trans-Cypermethrin_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2817.3
PRECURSORMZ: 402.05316
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Cl2NO3
INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 72
73.04679	3509
74.01511	2261	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02609	2869
76.03075	3016	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03857	16047	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05424	7453	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.06206	2388	"Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
81.06988	2519	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.08549	7231	"Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
84.9839	1955	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
88.03084	2517	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03854	3574	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05425	101230	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06207	9216	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06989	9131	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.08554	4709	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.10115	2066	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
103.05426	2120	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.0699	3128	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
108.96059	5691	"Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
109.1012	12494	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
110.95766	3904
111.11688	4360	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
114.03378	8329	"Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05421	10458	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04945	10456	"Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
119.08559	8639	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
125.01535	4442	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
127.03088	134997	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
127.14812	1974	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
128.06206	14550	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02791	44678
139.05418	5345	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06978	13197	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07317	2650
151.024	6578
152.06195	34139
153.00328	2060
153.06969	19302	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07759	3718
155.08546	1757	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
163.00752	74164	"Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
164.01102	4619
165.00453	45763
167.00159	8144
167.05534	8536
168.05722	8969	"Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
169.03461	12391
171.01372	3002
178.07736	1802	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.05977	1728	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
180.08063	25663	"Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06464	155107	"Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06812	22920
183.08025	2917	"Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
184.0881	1895	"Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False"
190.06461	1757	"Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3"
197.05956	5178	"Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
206.06014	12266	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.03224	2283	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
207.10194	5075	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
208.03134	6571	"Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO"
209.01152	2267
209.08368	31139
210.08688	4182
227.02203	19844	"Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
241.09155	2702
251.85982	2059
265.0199	4373	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
266.01984	2284
299.06152	3833
355.06976	2155	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"

NAME: cis-Cypermethrin_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2831.8
PRECURSORMZ: 415.03766
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Cl2NO3
INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
INCHI: 
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 95
75.02606	2479
76.03075	5060	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03857	30262	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05425	9764	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
79.92562	2559
80.91579	3733
81.0699	2274	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07768	2193	"Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
88.03082	4924	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03859	7018	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05426	40841	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05766	8519
93.06996	7515	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
97.10124	3178	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
98.03635	2416
108.96067	5015	"Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
109.10117	10180	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
110.10908	2219
110.95767	3711
111.11683	3690	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
113.03851	2012	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.03384	7723	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.03095	4045	"Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True"
116.04947	10707	"Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
118.99786	1934
119.08545	10171	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.97701	5015
123.11667	2746	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
127.03088	116149	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
128.06203	15531	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02792	39836
130.07767	2397
131.04927	5666	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
131.08554	6570	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
133.01347	3152
135.06244	1804
139.05424	5494	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
142.07771	3623
146.93837	1912
149.04478	6348
153.00304	2845
153.06978	29359	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.0855	7731	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.03806	2969
163.00751	67781	"Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
164.01086	4341
165.00459	47240
166.00784	2732
167.00146	5586
168.05701	9867	"Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
171.95164	3433
178.06509	5988	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
178.96446	2215	"Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2"
179.06035	4485	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
180.08069	22605	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
180.98021	2986	"Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2"
181.06468	170043	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06808	3574
191.00093	6119
192.00035	3319	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
193.04985	2668
194.99602	3895
196.97522	2164	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
197.05966	14805	"Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
197.97456	2704	"Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO"
198.06744	4705	"Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
207.03229	40969	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
207.1019	12659	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
208.03154	12792
209.01154	9948
209.08345	26375	"Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
210.08666	2158
211.06046	6684
222.08366	2552	"Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N"
223.0634	4123	"Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
228.02101	3223	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
248.98839	2886	"Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O"
250.96756	3242	"Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl"
265.01987	2606	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
266.01932	2399
281.05106	13683	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
282.04999	6076
295.10315	2243
301.05823	1745	"Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2"
302.05862	3225	"Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True"
341.01758	4932	"Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2"
355.06979	3015	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
356.06943	2705
361.02551	1956	"Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"
415.03766	2093
415.10611	2925
416.03723	1940
418.99466	1995
429.08844	5174
489.12549	1773

NAME: trans-Cypermethrin_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2841.7
PRECURSORMZ: 415.03699
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Cl2NO3
INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 141
70.07774	387	"Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False"
73.0284	1680	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
74.01511	790	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02606	2066
76.03075	830
77.03857	6113	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04643	2696	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.05423	4449	"Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
80.06201	907	"Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
80.91578	1713
81.06991	3076	"Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
81.92355	1232
84.09341	644	"Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
87.04411	2008	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
89.03859	1487	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05426	28205	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06204	2611	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06991	3649	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04135	3047	"Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08554	4562	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.08891	1586
100.05191	378	"Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False"
102.04644	789	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
104.062	1408	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06989	4722	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07782	885	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
107.04913	12008	"Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.96064	1208	"Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
109.10128	5701	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
114.03393	2279	"Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
115.05424	7598	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04948	6013	"Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
117.01867	700
117.06986	3548	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07323	2268
119.08559	3319	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.05701	1622	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
121.06468	985	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
126.04633	954
127.03089	37317	"Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
128.062	4431	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02788	13118
130.07761	978
131.08556	1414	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
133.01355	810
133.06482	3957	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
135.11687	864	"Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
137.0085	715
137.13235	1233	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
138.98779	429
139.05421	2414	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.06206	821
141.06982	12231	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07777	2574
143.08553	2508	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
145.10126	1539	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.06552	1339	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
147.11678	701	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
149.13258	730	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
150.0444	755
151.02403	1825
152.06195	8863
153.06984	7239	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07762	1360
154.98247	1118
155.0603	2595	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
155.08553	3869	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.09312	594
157.04588	15151
161.13261	771	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
163.00749	21020	"Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
163.05417	1652	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
163.14807	1346	"Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
164.01065	799
164.94879	3281
165.00453	11706
165.06973	2089	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
165.16365	416
167.00172	2043
168.0571	4927	"Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
169.03462	9278
169.06461	9382	"Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
171.95175	1742
173.1324	479	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
175.14815	531	"Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19"
179.08539	789	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.08069	6679	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.06468	35788	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
182.06798	5706
184.0332	3314	"Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO"
184.08801	3326	"Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False"
191.00099	1197
192.00058	453
193.97964	420	"Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN"
195.99545	829	"Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN"
196.9751	3226	"Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3"
197.05962	5945	"Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
198.95433	3122
199.0928	6009	"Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO"
201.03603	450	"Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O"
201.16351	589
202.07754	644
206.05988	6096	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
207.10191	1505	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
208.03139	1951	"Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO"
209.01154	747
209.08369	18868	"Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
210.08688	3123
212.98785	2222	"Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O"
213.04038	1102
214.98572	1209	"Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2"
225.04286	13505	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
225.07803	4373	"Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False"
226.04179	2950
228.021	1588	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
248.98802	2700	"Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O"
266.01968	462	"Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2"
266.99912	1961	"Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl"
267.99829	1626
268.97855	2959	"Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO"
271.02768	687	"Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2"
279.07223	434	"Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2"
281.05112	1462	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
283.03046	2330	"Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"
284.02988	1692
285.00964	587	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
285.07953	1070	"Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O"
286.00906	475
295.10303	2431
324.98648	1980	"Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2"
326.96594	1368	"Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3"
327.03546	724	"Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O"
339.03839	687
342.99686	985	"Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3"
357.0661	2511
359.02835	3686
361.02506	1599	"Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"
400.98431	928
415.03699	1393
416.10632	913
491.12134	551

NAME: cis-Cyfluthrin_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2764.2
PRECURSORMZ: 401.0545
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H18Cl2FNO3
INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N
INCHI: 
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 66
74.01516	3085	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02612	5837
77.03863	3309	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04647	7019	"Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
78.91786	2764
83.08559	5681	"Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
84.98397	3372	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
87.04411	2496
89.03864	2790	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05431	104071	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05766	13388
93.06998	6598	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
93.9414	2724
94.0414	10717	"Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
104.06209	2446	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
107.04917	5222	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
107.08559	5580	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.09358	2718	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
108.96073	2148	"Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
115.05425	3744	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.08551	7665	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.05713	2961	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
125.01531	2376	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
127.03095	113874	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
129.02802	38935
135.0625	2059	"Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F"
139.05424	6908	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
149.04491	4342
151.02414	13757
152.06206	4237	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
159.06033	2846	"Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F"
161.13252	2200	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
163.00761	69958	"Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
164.01088	3431
165.00465	35079
166.07758	1999	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
169.03467	11647
169.06454	10267	"Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
170.05272	13845	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
171.06052	6825	"Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F"
177.05727	3428
178.07768	5743	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
183.08054	2972	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
184.0881	9243	"Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
198.07159	13404	"Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN"
199.05534	85192	"Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
200.05859	18126
205.05299	2987	"Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False"
206.06009	190039	"Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
207.03238	32947	"Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
207.06338	10910
210.99104	2988	"Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO"
211.06055	3391
215.05035	6742	"Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
216.05824	3291	"Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
223.06384	13436	"Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
224.05051	4861	"Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO"
226.04163	2447	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
227.0222	37560	"Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
227.0398	23460	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
228.07744	3209
285.07965	2812	"Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False"
300.06085	2408	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
313.11368	2626
342.99674	3076
344.97629	2326

NAME: trans-Cyfluthrin_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2779.2
PRECURSORMZ: 401.05386
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H18Cl2FNO3
INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N
INCHI: 
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 77
71.08553	5654	"Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
75.02609	9982	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
77.03858	23059	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05425	13334	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
81.06991	6305	"Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07772	2814	"Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
83.08553	4858	"Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
84.98392	3303	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.1012	8366	"Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
89.03859	2585	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05428	148204	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06206	12517	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06994	12385	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04137	3441	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08559	9405	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
98.99971	2559	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
105.06991	5326	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04919	4750	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.96065	8612	"Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
109.0649	18323	"Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
110.95779	7642
115.05418	2484	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.06031	13834
120.97719	3115
121.06478	8601	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
125.01537	7569	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
127.03091	192499	"Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
128.06203	24238	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02795	61862
130.06529	3159	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
132.02443	10838	"Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
133.04472	14805	"Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F"
134.04019	4536	"Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
135.06249	2560	"Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F"
139.05418	9493	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
151.02405	19048
153.0034	5664
159.06036	14681	"Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F"
163.00754	103177	"Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
164.01076	6876
165.00456	64242
166.00794	3034
167.0016	11619
167.0553	7972
169.03462	11413
169.06453	11784	"Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
170.05249	25181	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
171.06046	10416	"Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F"
172.06799	2355
177.05739	9944	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
178.07767	2926	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.04915	16319	"Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O"
181.06474	3814	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
186.04733	4016	"Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False"
187.05502	6255	"Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True"
198.07117	17756	"Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2"
199.05527	155880	"Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
200.0585	19907
206.06003	234217	"Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
207.03232	29200	"Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
207.06331	36186
209.01152	2624
210.99075	4236	"Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3"
211.06047	4170
215.05022	16705	"Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
216.05827	4818	"Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
224.05057	6614	"Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3"
225.04286	2917	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
226.04178	39322	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
227.02212	35676	"Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
227.03966	30702	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
228.02115	7105
228.03928	6125
229.0015	2603
267.99799	3124	"Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO"
268.97839	5515	"Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO"
283.03049	5800	"Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"

NAME: cis-Cyfluthrin_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2787.2
PRECURSORMZ: 431.08688
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H18Cl2FNO3
INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N
INCHI: 
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 89
71.08554	5063	"Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
74.01513	2124	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
76.03078	3487	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03859	18424	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
80.91579	1602
81.92351	1652
83.08554	3725	"Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
84.0934	2952	"Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
85.10123	7668	"Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
86.9859	2126
87.04417	1379	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
89.03864	3124	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05429	45029	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06206	9763	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
103.05426	3072	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06214	2947	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
108.96072	4580	"Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
110.95758	2118
111.11694	2527	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
116.0621	1543	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.01865	2833
117.06992	6488	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
121.06479	5745	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.11684	3375	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
127.03093	2731	"Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
127.14804	1357	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
130.03131	2195	"Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO"
131.08556	3803	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.02457	7497	"Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
133.01355	6658
134.03998	2315	"Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
137.00851	1382
139.05426	5191	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
147.06558	2892	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
147.11685	1742	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
150.04443	1386
152.06223	3001	"Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN"
154.0777	3245	"Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN"
159.06029	9955
163.00755	53522	"Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
165.00459	5013
165.06984	1787	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07327	2836
170.05261	6118	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
171.95178	1675
172.06805	1854
177.05737	6502	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
178.0778	1583	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08537	3084	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
181.06454	3396	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
183.08037	2770	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
186.04735	4300	"Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False"
191.00098	3315
192.98027	2439
194.99582	2261
196.97519	4601	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
197.97458	1456	"Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO"
206.06004	135483	"Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
207.03236	33009	"Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
207.06332	12799
208.03149	2114	"Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN"
209.01161	8003
209.08153	1624
210.99095	1813	"Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3"
216.05847	2887	"Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
223.06377	2988	"Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
226.04187	19959	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
227.03975	18340	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
228.02124	6616	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
228.03891	3488
229.00153	3673
230.98062	4905
239.09496	3860
265.02002	2442	"Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2"
281.05118	5993
282.05121	1573
285.00973	4035	"Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO"
300.06073	3752	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
301.05826	4161	"Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO"
327.03558	2535	"Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True"
341.01788	4116	"Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO"
344.97607	4369	"Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3"
357.06616	1962	"Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3"
360.02817	2440	"Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2"
399.00568	1941	"Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"
400.98483	2213
429.08865	2862
431.08688	3223
549.16266	1672

NAME: trans-Cyfluthrin_Isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2793.6
PRECURSORMZ: 429.08887
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H18Cl2FNO3
INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 104
73.04681	4230	"Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F"
74.01512	2702	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
77.0386	9757	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05425	4635	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
79.92564	2475
81.0136	1427	"Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
81.0699	3656	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
81.92364	2914
83.08554	4804	"Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
84.09336	1250	"Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
88.95087	1897
95.08555	4577	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
101.0598	1166	"Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
103.05432	2216	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.0621	3046	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06994	3258	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07779	3674	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
107.04917	2407	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.09348	1135	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
108.96075	2983	"Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
115.05428	3333	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
118.07777	4231
121.06486	1193	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.11674	1263	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
125.0153	2381	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
127.03092	51873	"Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
127.14815	1571	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
128.06201	10304	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02791	28291
132.02441	2842	"Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
133.01335	7614
134.04018	1644	"Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
138.98791	1538
141.16376	1115
146.07256	1334	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
149.04483	6455
149.13246	1564	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
151.02409	10695
152.06183	2463	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
153.00333	4110
153.0697	3536	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07764	1095	"Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN"
159.11673	2863	"Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
163.00755	28547	"Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
164.01092	2317
165.00456	21174
165.06981	3165	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07317	1825
167.00177	4485
169.03462	7641
170.05254	11559	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
171.01373	1288	"Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F"
171.11664	1269	"Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15"
178.07754	2074	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.04921	4811	"Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O"
179.96388	1240	"Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO"
187.05524	4136	"Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True"
191.00102	3073
192.00015	1085	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
192.98019	3817
193.04991	4191
194.09624	2201	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
196.97527	1658	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
198.07138	9306	"Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2"
199.05522	40328	"Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
200.05827	10267
202.07812	1159	"Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False"
206.06003	107486	"Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
207.0323	22767	"Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
207.06334	11800
209.01161	6119
210.01073	1101	"Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN"
210.99097	3578	"Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3"
212.05951	3131
213.05737	1864
215.05012	8532	"Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
216.05846	2685	"Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
223.06366	4015	"Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
226.04182	17924	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
228.03877	2990
230.98067	1226
237.07901	1501	"Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O"
254.96245	1080	"Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO"
265.0199	3829	"Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2"
266.99908	2739	"Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl"
267.06885	1627	"Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False"
283.0304	4748	"Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl"
284.02933	3279
285.00964	2307	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
295.10342	2742
300.06079	2839	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
301.05817	5982	"Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO"
325.9866	2206	"Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3"
341.01749	2464	"Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO"
345.97592	2995	"Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3"
355.06976	1468	"Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2"
358.06632	2074
361.02591	3136	"Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2"
369.12228	1597
387.00247	1557	"Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3"
415.03635	1417	"Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"
415.10678	2093
429.08887	2799
475.07336	1286

NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2796.5
PRECURSORMZ: 389.813293457031
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H2Cl6O2
INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:90
74.01478	89668	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
83.97583	57215
84.04407	61287
85.0069	79148	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10082	81874
86.9629	93002	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
87.02263	90924	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
94.96787	72117	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.97564	50491
96.98356	189841	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.98054	57441
107.97566	67217
108.98353	103672	"Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
110.96266	102282	"Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO"
112.97836	130142	"Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO"
117.93658	138533
119.93368	118942
129.93658	105192
130.94437	230812	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.94292	369573
132.94136	141949
141.93649	252542
143.93344	192080
152.90523	78503	"Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
154.90216	90233
158.93932	91899	"Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True"
159.93765	106213
162.42618	93510
163.42454	158684
164.4232	100238
164.90524	118019	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.90224	130731
176.90517	54183	"Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True"
178.90213	59835	"Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4"
180.8997	64014	"Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
182.897	58406	"Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O"
191.95181	212255
193.90781	366167
193.94888	148605
194.90631	426773
195.40808	55591
195.90485	368299
196.90337	143223
207.03134	98706
226.92047	142530	"Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3"
227.90945	72832
228.91762	133160
254.91538	134552	"Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O"
256.91248	145751
261.88931	927194
262.8923	100961
263.88635	1183622
264.88962	127304
265.88342	555330
266.88648	64829
267.88052	119257
289.88437	80500
291.8812	99904
296.85803	159636	"Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5"
298.85492	257882
300.85217	154769	"Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O"
317.87851	104957
319.87567	133844
321.8912	72690
324.8526	1262208	"Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O"
325.85599	153923
326.84967	2054361
327.85297	237626
328.84668	1287025	"Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2"
329.85025	155594
330.84366	418624
332.84097	62282
352.84738	398300
353.85516	72636
354.84448	631215
355.85208	124021
356.84149	422482	"Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6"
357.84967	84097
358.83838	136644
387.81625	2650596	"Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"
388.81967	342415
389.81326	5015280
390.81659	636734
391.81024	4034112
392.81351	528415
393.80704	1693016
394.81049	227318
395.80405	390456
396.80746	50570
397.80087	52807

NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2956.7
PRECURSORMZ: 425.771240234375
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12HCl7O2
INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:112
70.07742	55811
83.97584	124375
84.09301	63580
85.1008	44180
86.96284	89725	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
94.96786	112366	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.97572	124441
96.99341	54076
107.97562	255652
109.97269	74748
110.96266	76834	"Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO"
112.95611	46242
117.93664	177057
118.9445	93770	"Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2"
119.9336	120800
120.94147	64975
129.9366	113390
130.94429	136394	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.43893	45910
131.93356	81863
132.94145	98595
141.93649	326110
142.94429	121606	"Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
143.93353	207083
144.94148	68912
146.93893	50308	"Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O"
147.92473	178266
148.92325	361165
149.92183	178166
150.92041	57772
152.90524	99486	"Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
154.90221	105846
155.97501	73447
164.90527	102741	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.90224	99132
175.91954	62617
176.91806	187085
177.91649	78704
178.90205	89972
178.96372	100207
179.40636	83250
180.40497	172769
180.89972	91042	"Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
181.4035	141674
182.40202	65541
182.89693	55144
189.87094	43454
192.97932	44894
207.03137	179836
210.88806	211692
211.88673	511796
212.38829	61729
212.88522	451317
213.38704	59068
213.88376	292831
214.8824	81431
225.91263	283898
227.90978	255517
229.90692	83931
260.88162	139351	"Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4"
261.87067	47021
262.87857	158807
264.87558	90913	"Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O"
288.87625	138480	"Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O"
290.87338	178437
292.8703	87079	"Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2"
295.85001	696813
296.85355	75529
297.84705	1126608
298.85007	133044
299.84409	755166
300.84735	68388
301.84116	234051
323.84454	63969
325.84186	123180
326.8501	77797
327.8392	77567
330.81897	134742	"Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6"
332.81604	222983
334.81317	195193	"Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O"
336.80984	78154
351.84003	90448
353.83649	162852
355.8342	106276
358.81348	924261	"Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O"
359.8169	111888
360.81058	1761950
361.81375	198494
362.80759	1409802	"Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2"
363.81067	159081
364.80456	630755
365.80817	68402
366.80151	139753
386.80829	208596
387.81595	107118
388.80539	412518
389.81335	180327
390.80246	338341	"Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7"
391.80994	151320
392.79974	152128
393.80707	67545
421.77728	1936122	"Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"
422.78058	252312
423.77426	4311631
424.77759	568034
425.77124	4126381
426.77435	534219
427.76782	2193466
428.77124	284870
429.7648	701857
430.76816	99014
431.76166	130159

NAME: Octachlorodibenzo-p-dioxin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3097.6
PRECURSORMZ: 459.731994628906
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12Cl8O2
INCHIKEY: FOIBFBMSLDGNHL-UHFFFAOYSA-N
INCHI: 
SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:116
86.96284	152850	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
94.96788	239590	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
96.99346	87799
110.96273	114622	"Theoretical m/z 110.963767, Mass diff 0 (0 ppm), Formula C5ClO"
117.93659	359364
119.93364	223023
129.93657	302727
130.93495	82831
131.93361	200652
141.93649	689576
142.93977	59425
143.93352	445251
145.93051	72386
148.41933	79480
152.9052	225100	"Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
154.90224	187580
156.89922	73039	"Theoretical m/z 156.901473, Mass diff 0.002 (0 ppm), Formula C3Cl3O"
164.9052	460092	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
165.90375	401875
166.90222	513947
167.90077	135082
168.89911	103602
176.90511	173874
178.90212	197917
180.8998	198509	"Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
182.89697	147795
187.87392	90256
189.87096	122665
189.93616	75301
191.86795	53964
191.9332	50139
192.89995	61539
192.97934	65334
193.89824	134402
194.89677	103783
195.90477	65367
196.3868	99036
197.38533	212194
198.38394	233394
199.38245	117042
208.03032	55635
208.89481	56523	"Theoretical m/z 208.895837, Mass diff 0.001 (4.92 ppm), SMILES OC=1C=C(C(=C(C=1(O))Cl)Cl)Cl, Annotation [C6H3Cl3O2-3H]+, Rule of HR True"
210.89169	57425
211.87384	102347
213.87062	131912
215.8683	83034
224.905	51557	"Theoretical m/z 224.906558, Mass diff 0.001 (0 ppm), Formula C10Cl3"
226.90202	53531
227.86868	263710
228.8672	556384
229.36853	71028
229.86568	638022
230.36752	75829
230.86415	377642
231.8627	168748
259.87372	361524
261.87076	438588
263.86768	216522
265.01871	58634
281.0498	77710
294.84228	134541	"Theoretical m/z 294.844263, Mass diff 0.001 (0 ppm), Formula C10Cl5"
296.83914	211413
297.84692	53729
298.8363	148479	"Theoretical m/z 298.839178, Mass diff 0.002 (0 ppm), Formula C9Cl5O"
322.83701	119334	"Theoretical m/z 322.839178, Mass diff 0.002 (0 ppm), Formula C11Cl5O"
324.83404	196829
326.83106	131620	"Theoretical m/z 326.834093, Mass diff 0.002 (0 ppm), Formula C10Cl5O2"
329.81091	671851
330.81381	68728
331.80792	1248931
332.81073	115450
333.8049	1050052
334.80844	87098
335.802	452480
337.79959	106110
357.80579	73753
359.80298	134925
360.81082	92846
361.79962	110291
362.80664	83059
363.79724	53112
364.77988	147476	"Theoretical m/z 364.781969, Mass diff 0.002 (0 ppm), Formula C10Cl7"
366.77658	280943
368.77356	257435	"Theoretical m/z 368.776883, Mass diff 0.003 (0 ppm), Formula C9Cl7O"
370.77032	146837
385.80014	72145
387.79779	153094
389.79483	149598
392.77457	692002	"Theoretical m/z 392.776883, Mass diff 0.002 (0 ppm), Formula C11Cl7O"
393.77716	73144
394.77142	1546153
395.77481	174372
396.76843	1475247	"Theoretical m/z 396.771798, Mass diff 0.003 (0 ppm), Formula C10Cl7O2"
397.77173	166188
398.76544	781156
399.76901	82546
400.76248	258550	"Theoretical m/z 400.758646, Mass diff -0.004 (0 ppm), Formula C10HCl8"
420.76907	98670
421.77664	117510
422.76605	197679
423.77414	235030
424.7634	232093	"Theoretical m/z 424.758646, Mass diff -0.005 (0 ppm), Formula C12HCl8"
425.77106	233312
426.76028	125489
427.76749	116257
455.73807	1721167	"Theoretical m/z 455.740113, Mass diff 0.002 (4.48 ppm), SMILES O1C3=C(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O2]+, Rule of HR False"
456.74152	231836
457.73502	4361606
458.73843	579205
459.73202	4943510
460.73538	588881
461.72903	3108544
462.73251	405061
463.72565	1255405
464.729	163001
465.72256	319108

NAME: Octachlorodibenzofuran
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3099.4
PRECURSORMZ: 443.737091064453
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12Cl8O
INCHIKEY: RHIROFAGUQOFLU-UHFFFAOYSA-N
INCHI: 
SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:90
85.10082	65919
100.96789	385179
101.96637	241966
118.45213	150077
119.45072	165515
131.99884	182914	"Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11"
133.01292	51907
135.93651	147384
136.93504	185476
137.93346	70169
140.90544	78813	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
151.02341	55816
153.42073	326511
154.41927	495821
155.41785	288504
156.41632	82981
166.96735	97083	"Theoretical m/z 166.968853, Mass diff 0.001 (0 ppm), Formula C11Cl"
167.90064	77361
170.90501	152508
171.90367	270425
172.90216	233404
173.90071	63412
177.93626	51695
185.90111	122353
186.89976	102673
188.38936	265664
189.38796	552745
189.88969	107189
190.38648	546077
190.88805	78749
191.38504	236885
191.9331	61601
192.38359	91851
201.93619	266223
203.93329	188003
207.03134	132069
219.87137	213298
220.86978	496748
221.86832	548650
222.37001	52022
222.86685	369080
223.865	134276
236.90478	382427	"Theoretical m/z 236.906558, Mass diff 0.001 (0 ppm), Formula C11Cl3"
238.90184	360719
240.89877	126353	"Theoretical m/z 240.901473, Mass diff 0.002 (0 ppm), Formula C10Cl3O"
271.87357	125173
273.871	179867
275.86774	72611
281.0498	139527
306.84222	909590	"Theoretical m/z 306.844263, Mass diff 0.001 (0 ppm), Formula C11Cl5"
307.84509	105971
308.83923	1426782
309.84238	169295
310.83624	877328	"Theoretical m/z 310.839178, Mass diff 0.002 (0 ppm), Formula C10Cl5O"
311.83911	99026
312.83341	301211
341.81064	151210
343.80789	273269
344.81595	73481
345.80493	216275
347.80231	95024
369.8056	106437
371.80246	279845
373.79965	258807
375.79721	90909
376.77945	601071	"Theoretical m/z 376.781969, Mass diff 0.002 (0 ppm), Formula C11Cl7"
378.77661	1272297
379.77988	166892
380.77359	1249623	"Theoretical m/z 380.776883, Mass diff 0.003 (0 ppm), Formula C10Cl7O"
381.77725	149889
382.7706	651579
383.77374	81047
384.76761	200420
405.78195	120345
406.77154	91663
407.7793	237284
408.76874	111082
409.7764	246429
411.77368	129598
439.74307	1740748	"Theoretical m/z 439.745179, Mass diff 0.002 (4.8 ppm), SMILES O1C3=C(C2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O]+, Rule of HR False"
440.74649	215500
441.74011	4398077
442.74338	545661
443.73706	4933406
444.74054	622274
445.7341	2981323
446.7374	379784
447.73117	1164640
448.73438	155980
449.7283	283923

NAME: 1,2,3,7,8-Pentachlorodibenzofuran
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2496.1
PRECURSORMZ: 339.857299804688
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl5O
INCHIKEY: SBMIVUVRFPGOEB-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:55
83.98745	105554
84.49139	117295
85.0069	81587	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01471	65881	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
96.98362	69583	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01469	75014
101.97572	66595
119.96384	198542
120.96245	223881	"Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2"
133.00674	69513	"Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
134.01446	195220
135.02229	158869	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
137.44826	339121
138.44679	441237
139.44528	190882
168.9299	287516
168.98305	95445	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
169.92839	467548
169.99075	84986
170.92697	298056
171.92552	112322
204.95964	973043	"Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
205.96294	122257
206.95666	618272
207.95993	69300
208.95361	103884
238.92046	125541	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
239.9285	217593
240.9175	138614
241.92558	217083
243.92258	71414
267.92322	236427
269.92023	237717
271.91733	70815
274.89712	997129	"Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
275.90021	118403
276.89404	1267283
277.89719	153331
278.89105	610285	"Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
279.89465	66627
280.88828	138957
302.89175	154947
303.89969	67435
304.8887	208637
305.89682	89648
306.88614	106276
337.86044	3897879	"Theoretical m/z 337.862092, Mass diff 0.002 (4.89 ppm), SMILES O2C1=CC(=C(C=C1C=3C2=CC(=C(C=3Cl)Cl)Cl)Cl)Cl, Annotation [C12H3Cl5O]+, Rule of HR False"
338.86359	499002
339.85733	6338449
340.86066	773682
341.85431	3993722
342.85776	526340
343.85132	1244759
344.8548	167498
345.84818	196391

NAME: 1,2,3,4,7,8-Hexachlorodibenzofuran
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2705.7
PRECURSORMZ: 373.818206787109
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H2Cl6O
INCHIKEY: LVYBAQIVPKCOEE-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:65
83.98744	412015
84.49141	124623
85.0069	152672	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
101.47177	204495
102.4703	156132
119.45998	240836
119.95453	179991
120.45853	249832
131.97551	202530
133.00667	168503	"Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
134.01445	189245
136.94434	305116
137.9429	402370
138.94133	165991
154.42859	520850
155.42709	845546
155.92874	117302
156.42569	542340
157.42416	179120
167.97522	106770
168.98299	329337	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
185.91031	347624
186.90888	663026
187.90735	533308
188.90581	255553	"Theoretical m/z 188.906558, Mass diff 0 (0 ppm), Formula C7Cl3"
202.94388	127447	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
203.95174	167654
204.94099	112642
205.94899	108339
207.03136	103086
238.92049	1641606	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
239.92381	184924
240.91753	1608416
241.92052	181259
242.91458	521865	"Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
272.88165	101008	"Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
273.88944	308456
274.87851	154006
275.88626	413618
277.88336	188472
301.88394	235275
303.88104	297005
305.87796	159281
308.85779	1351186	"Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
309.86139	149845
310.8548	2167963
311.85815	249103
312.85193	1355125	"Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
313.85529	166490
314.84894	455049
336.85239	121079
337.86047	142662
338.84961	204519
339.85742	218386
340.84668	140317
341.85431	144647
371.82129	5115768	"Theoretical m/z 371.823121, Mass diff 0.002 (4.92 ppm), SMILES O2C1=CC(=C(C=C1C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H2Cl6O]+, Rule of HR False"
372.82462	654202
373.81824	9910650
374.82162	1264333
375.81525	7910841
376.81863	1012261
377.81222	3347554
378.8157	422024
379.80924	791322

NAME: 1,2,3,4,6,7,8-Heptachlorodibenzofuran
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2904.4
PRECURSORMZ: 407.779296875
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12HCl7O
INCHIKEY: WDMKCPIVJOGHBF-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:90
83.98746	376209
84.98595	121518	"Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
85.00684	159961	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10081	127922
88.96796	105785
100.96788	205292
101.47176	176263
101.96634	136797
102.47031	92361
118.45213	97448
118.95608	240398
119.45071	101937
119.9546	278446
131.97552	101912
131.99883	264958	"Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11"
133.01294	188561
136.44045	367296
136.93498	93958
137.4389	477096
137.94054	88290
138.43749	228324
153.9247	286998
154.92322	443776	"Theoretical m/z 154.922208, Mass diff -0.002 (0 ppm), Formula C4H2Cl3"
155.92184	279849
156.92032	92620
167.92198	122585
167.97524	366043
168.92052	181349
169.91911	115509
171.40909	419970
172.40755	825367
172.90915	104987
173.40611	641871
174.4046	281677
202.89078	403970
202.944	841934	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
203.88934	947057
204.39101	105973
204.88788	909038
204.94095	265000
205.38954	101075
205.8864	463656
206.8848	132521
207.03133	193228
237.91274	182245
238.9021	123553
239.90987	180184
272.88147	1559710	"Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
273.88473	188783
274.87851	1967472
275.88171	226367
276.87549	995080	"Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O"
277.87894	106244
278.87271	227977
281.04983	88708
307.85013	273109
308.83957	123730
309.84702	444835
310.85593	90927
311.84406	272641
313.84119	99158
335.84497	178456
337.84201	308611
339.83884	212986
342.81854	1073270	"Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6"
343.82217	127639
344.81561	2098039
345.819	250194
346.81262	1637648	"Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O"
347.81592	199400
348.80966	706381
349.81357	89606
350.80667	174577
371.82111	162316
372.81049	151024
373.81836	289197
374.80731	151048
375.81519	263277
377.81241	94918
405.78232	3763135	"Theoretical m/z 405.78415, Mass diff 0.002 (4.51 ppm), SMILES O2C=1C(=CC(=C(C=1Cl)Cl)Cl)C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12HCl7O]+, Rule of HR False"
406.78564	465027
407.7793	8475476
408.78259	1075989
409.77628	7859968
410.77963	1047972
411.77332	4179285
412.77679	527053
413.7702	1267749
414.77383	189196
415.76709	240505

NAME: 2,3,7,8-Tetrachlorodibenzofuran
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2314.8
PRECURSORMZ: 305.896606445313
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl4O
INCHIKEY: KSMVNVHUTQZITP-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:50
71.98749	28411
77.03822	28260	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
85.1008	86395
86.01472	50318	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
89.03821	51646	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
94.04089	33716
96.98351	41558	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01466	42765
102.98344	48420
104.02518	37155	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
104.06158	42255
110.01463	27396
120.46779	136392
120.98332	63396	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
121.02789	73399
121.06422	38240
121.4663	137706
122.46484	48547
134.01419	34757
135.02212	40137	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
151.94946	138970
152.94801	189200
153.94658	67989
168.98296	27714	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
170.99867	324558	"Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
172.00198	31733
172.99582	99975
204.95969	75573	"Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
205.96751	98260
206.95651	58289
207.03133	29502
207.96443	50389
233.96211	70246
235.95912	44616
240.93608	484495	"Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3"
241.93962	74837
242.93321	461599
243.93634	62693
244.93027	166505	"Theoretical m/z 244.932773, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O"
268.93112	73071	"Theoretical m/z 268.932239, Mass diff 0.001 (4.16 ppm), SMILES O2C1=CC(=CC=C1C3=CC(=C(C=C23)Cl)Cl)Cl, Annotation [C12H5Cl3O-H]+, Rule of HR True"
270.92841	73606
272.92474	26837
303.89954	1993820
304.90286	229804
305.89658	2565849
306.89993	322339
307.89362	1203758
308.89709	165586
309.89066	239269
310.89358	32689

NAME: 2,3,7,8-Tetrachlorodibenzo-p-dioxin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2347.7
PRECURSORMZ: 321.891296386719
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl4O2
INCHIKEY: HGUFODBRKLSHSI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:52
74.01477	54881	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
78.91744	22779
85.0069	60096	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
91.03781	33116
96.09285	26930
96.98359	167172	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.10075	29883
97.98203	70632
98.98053	60650
99.11638	23190
107.97556	25734
108.98344	59347	"Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
112.97827	50276	"Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO"
114.97537	37844
117.06934	21051
124.03011	22352
124.97852	19414	"Theoretical m/z 124.978875, Mass diff 0 (2.84 ppm), SMILES OC=1C=CC(=CC=1)Cl, Annotation [C6H5ClO-3H]+, Rule of HR True"
128.46522	36920
129.4637	46616
141.92671	21644
157.99087	37076
158.99869	41348	"Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
159.9469	107959
160.9454	140120
161.94397	70967
193.96745	299120
194.97096	49412
195.96445	196711
197.96149	21820
209.01057	22494
227.92824	22149
228.93626	49185	"Theoretical m/z 228.937858, Mass diff 0.001 (0 ppm), Formula C10H4Cl3"
229.92534	26550
230.93314	47591
249.95697	56074
256.931	649644	"Theoretical m/z 256.932773, Mass diff 0.001 (0 ppm), Formula C11H4Cl3O"
257.9343	83586
258.9281	662699
259.93127	67135
260.92508	209609	"Theoretical m/z 260.927687, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O2"
284.92572	144895	"Theoretical m/z 284.927143, Mass diff 0.001 (4.99 ppm), SMILES O1C3=CC=C(C=C3(OC2=CC(=C(C=C12)Cl)Cl))Cl, Annotation [C12H5Cl3O2-H]+, Rule of HR True"
286.92276	133389
288.91992	35688
303.89954	19925
319.89429	1313832
320.89764	178020
321.89133	1892614
322.89462	220382
323.88837	824183
324.89163	112288
325.88538	192190
326.88861	24085

NAME: 1,2,3,7,8-Pentachlorodibenzo-p-dioxin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2561.6
PRECURSORMZ: 355.852203369141
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl5O2
INCHIKEY: FSPZPQQWDODWAU-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks:65
70.07741	71430
83.97578	95165
85.0069	59008	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.1008	141399
86.96281	33984	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
89.03821	47607
96.98358	113195	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.9727	36175
98.03584	45820
98.10858	40700
98.98056	36988
107.97562	122223
108.98349	79374	"Theoretical m/z 108.983957, Mass diff 0 (4.28 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.97262	42600
112.97839	59196	"Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
113.96397	124428
114.96243	72353
118.94445	59333	"Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2"
130.9444	112778	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
132.94139	60235
146.44417	75644
146.93918	39580	"Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O"
147.44273	45493
157.991	88692
176.92726	135451	"Theoretical m/z 176.927687, Mass diff 0 (0 ppm), Formula C3H4Cl3O2"
177.92581	222364
178.92436	156063
179.92279	55711
191.95187	35658
192.95962	91682	"Theoretical m/z 192.96118, Mass diff 0.001 (0 ppm), Formula C10H3Cl2"
194.95662	61990
220.9543	68169	"Theoretical m/z 220.956095, Mass diff 0.001 (0 ppm), Formula C11H3Cl2O"
225.04181	63574
227.92833	582587
229.9254	556040
230.92882	55049
231.92239	126058
255.9229	43312
261.88931	33280
262.89722	82193	"Theoretical m/z 262.898886, Mass diff 0.001 (0 ppm), Formula C10H3Cl4"
263.88626	44137
264.89453	106242
266.89136	46148	"Theoretical m/z 266.8938, Mass diff 0.002 (0 ppm), Formula C9H3Cl4O"
283.91806	78289
285.91544	80064
290.89191	838329	"Theoretical m/z 290.8938, Mass diff 0.001 (0 ppm), Formula C11H3Cl4O"
291.89536	43383
292.88892	1295661
293.89246	133316
294.88586	589534	"Theoretical m/z 294.888715, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O2"
295.88895	74755
296.88284	141466
318.88657	261786
320.88358	392468
321.89163	43782
322.88049	174951	"Theoretical m/z 322.875564, Mass diff -0.005 (0 ppm), Formula C12H4Cl5"
353.85522	1899661
354.85858	260949
355.8522	3287944
356.85565	434526
357.84924	2080464
358.85266	268404
359.84622	662351
360.84952	91109
361.84317	102904

NAME: 2,3,4,5-Tetrabromo-6-chlorotoluene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2139.4
PRECURSORMZ: 442.66254
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H3Br4Cl
INCHIKEY: WMXWTOJJASZOCL-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 110
70.0774	180154
71.08521	103331
78.91746	125768	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.92526	58219
80.91542	86714
81.92323	104916
82.46612	85472
82.96112	56339
83.46512	93803
83.99912	119886	"Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
84.09302	356789
85.00693	587156	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.1008	354495
86.01472	767389	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02256	926812	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.0259	93524
94.96787	70665	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.97571	204682
96.98363	98303	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
100.45432	76511
101.45326	72986
116.93288	148890	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
118.93084	158891
119.97557	91303
120.98339	351711	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
121.99121	450866
122.9804	227976
123.98832	134090
139.40939	161812
139.92497	185465
140.40823	363991
140.93278	231625	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
141.40717	240654
141.92287	207982
142.40578	59174
142.93063	106986
152.89133	54384
162.383	98744
162.91701	100791	"Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
163.38193	103829
163.92473	141829
164.93262	422610	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
165.94034	241115
166.93054	336089
167.93837	129396
179.37224	191346
180.37112	600544
181.37001	665034
182.36887	322197
185.8856	60699
187.88333	86765
198.89349	166187	"Theoretical m/z 198.895015, Mass diff 0.001 (0 ppm), Formula C7HBrCl"
199.90126	141566
200.90907	1228372	"Theoretical m/z 200.910665, Mass diff 0.001 (0 ppm), Formula C7H3BrCl"
201.89916	272372
202.90684	1340701
203.90988	171702
204.9041	349937
207.03134	55347
207.83316	57044
231.83293	100794
244.85841	289289	"Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
246.85638	409568
248.85434	164364
278.81934	656658	"Theoretical m/z 278.820611, Mass diff 0.001 (4.56 ppm), SMILES C1=CC(=C(C(=C1C)Cl)Br)Br, Annotation [C7H5Br2Cl-3H]+, Rule of HR True"
279.82736	706444
280.81717	1638043
280.83597	111873
281.82507	1557792
282.81488	1278674
283.82291	1104027
284.81232	374713
285.82019	224641
322.76834	71882
323.77643	65834
324.76645	242112
325.77441	219886
326.76456	332662
327.77212	207704
328.78012	169550
329.7699	64203
357.7373	138268
358.74509	958731	"Theoretical m/z 358.746784, Mass diff 0.002 (4.72 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Cl)C, Annotation [C7H4Br3Cl-H]+, Rule of HR True"
359.73498	603552
360.74289	3077293
361.73267	940774
362.74066	3625438
363.74674	747613
364.73828	1798568
365.74445	273572
366.73572	290722
377.74545	88643
379.74359	98043
402.69455	172149	"Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True"
404.69229	610688
406.69025	884280
407.69385	75985
408.68829	588617
410.68604	136738
437.66309	751330	"Theoretical m/z 437.665131, Mass diff 0.002 (4.66 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Cl)C, Annotation [C7H3Br4Cl]+, Rule of HR False"
438.66766	89517
439.66089	3288890
440.66437	296848
441.65872	5408640
442.66254	435589
443.65646	4313496
444.66016	305339
445.65411	1559254
446.65793	109547
447.6517	222020

NAME: 2,3,4,5,6-Pentabromotoluene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2270.3
PRECURSORMZ: 486.61273
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H3Br5
INCHIKEY: OZHJEQVYCBTHJT-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 95
70.07741	223348
71.08522	154438
77.03825	45757
78.91745	82155	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.92527	52398
80.91541	144227
81.92325	124688
82.46611	164197
82.96121	69418
83.46511	182390
83.99912	117273	"Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
84.09302	343966
85.00694	573296	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10081	457101
86.01471	713552	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02257	937892	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.0304	130846
99.11639	89135
114.91727	42734	"Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
115.925	45941
116.93285	168658	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
118.93088	137341
122.42898	124616
123.42789	192292
124.42689	82123
138.91707	78039	"Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
139.92496	308162
140.93275	151885	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
141.92296	314187
142.93065	71455
161.38405	139987
162.383	407318
162.91701	195110	"Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
163.38193	423565
163.92479	210744
164.38094	184119
164.93262	682112	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
165.94043	601326
166.93057	645650
167.93835	466319
168.94615	119085
196.84102	53742
201.34695	122287
202.34589	545006
203.34488	813543
203.84648	62254
204.34381	531764
205.34283	143160
207.03139	65641
207.83308	59966
219.83286	45841
229.83492	79547
231.83295	166138
233.83098	86991
242.84277	140949	"Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
243.85098	109806
244.85849	1122248	"Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
245.84904	251850
246.85642	1831824
247.85951	256462
248.85431	897734
249.86221	60319
322.76849	457547	"Theoretical m/z 322.770105, Mass diff 0.002 (5 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True"
323.77652	423019
324.76645	1427798
325.77438	1324150
326.7645	1589852
327.77234	1325974
328.76233	702327
329.77023	427905
330.77844	94186
401.68625	87727
402.69455	549363	"Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True"
403.68454	450248
404.69235	2230552
405.6825	900923
406.69025	3175652
407.69705	898566
408.68826	2110284
409.69492	436997
410.68619	520184
411.69394	87610
421.69513	55384
423.69321	86405
425.69104	57753
481.6124	417828	"Theoretical m/z 481.614594, Mass diff 0.002 (4.56 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5]+, Rule of HR False"
483.61032	2090589
484.61511	146128
485.60825	4075199
486.61273	274720
487.60614	3982211
488.60992	275529
489.60413	1955834
490.60754	138370
491.60187	355383

NAME: 2,3,4,5,6-Pentabromoethylbenzene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2323.7
PRECURSORMZ: 500.62738
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H5Br5
INCHIKEY: FIAXCDIQXHJNIX-UHFFFAOYSA-N
INCHI: 
SMILES: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 168
70.0774	255308
71.08521	160362
74.01478	245562	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02261	186710	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03825	39022	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.91746	59041	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.92528	50424
80.91543	66515
81.92324	80321
83.99911	54122	"Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
84.09302	266234
85.00691	308143	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10081	297415
86.01469	304742	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02255	80311	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.46609	65277
88.96996	183704
89.4739	128885
89.97786	362094
90.04604	38989
90.47287	76466
90.97679	159185
92.91542	44935
97.00684	55763	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
98.01471	399513
98.10859	402965
99.02249	393195	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
99.11639	75562
100.03031	342880
101.03812	169586	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
102.04597	109784
114.91721	41315	"Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
116.91512	81601
127.925	92431
128.42899	55247
128.93285	433934	"Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br"
129.04413	107558
129.42796	211000
129.93184	784682
130.43579	251387
130.93083	360340
131.43475	96835
138.91708	55755	"Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
139.9249	54985
140.91513	99175
141.9229	54553
142.93072	46442
151.92487	267593
152.93282	86074	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
153.92278	267081
154.93065	71858
162.3829	101212
162.91692	46353	"Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
163.38196	116165
163.92482	111566
164.93257	415281	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
165.92276	140542
166.93054	373835
167.88789	81616
167.93399	39719
168.39183	46570
168.88692	160667
169.39093	118080
169.88579	204681
170.38995	112857
170.89366	89696
175.92462	91862
176.93243	59909	"Theoretical m/z 176.933987, Mass diff 0.001 (0 ppm), Formula C8H2Br"
177.94034	265478
178.94821	210601	"Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br"
179.95598	853154
180.9462	220076
181.9539	657910
182.95724	77560
196.84108	53161
206.95418	72758
207.03137	80316
207.83334	47852
208.35454	40428
208.95224	72378
209.3537	182946
210.35266	252088
211.35156	158673
212.35054	42864
219.83316	42373
220.8409	46754
229.83499	153681
231.83293	332391
232.84126	79588
233.83087	187147
242.84279	72491	"Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
243.85056	82446
244.8408	157930
245.84865	160120
246.85706	135082
247.8468	84207
248.85417	41371
256.85907	67183	"Theoretical m/z 256.860149, Mass diff 0.001 (0 ppm), Formula C8H3Br2"
257.86624	532758
258.87457	294901
259.86429	1006883
260.87265	412272
261.86221	575991
262.87036	176371
263.87793	67554
281.04987	40838
310.75134	53464
311.759	74812
312.74835	50883
313.75665	84088
322.76849	179883	"Theoretical m/z 322.770661, Mass diff 0.002 (0 ppm), Formula C7H2Br3"
324.76642	542690
325.77368	87811
326.76428	586124
327.77136	81844
328.76239	214591
335.77606	50829
336.78394	60343
337.7919	435768
338.78217	245767
339.78982	1014634
340.77988	343395
341.78775	915226
342.7948	211474
343.78561	319554
344.79385	56623
391.685	50768
393.68289	46580
401.68665	160518
402.69455	127183
403.68454	614644
404.69232	429618
405.68259	919887
406.69019	575013
407.68045	612053
408.68826	369247
409.67859	141849
410.68579	89327
416.71014	219363	"Theoretical m/z 416.711902, Mass diff 0.002 (4.23 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)CC, Annotation [C8H6Br4-H]+, Rule of HR True"
417.70175	151378
418.70801	851186
419.71552	413664
420.70593	1222938
421.71326	508477
422.70386	789058
423.71146	295354
424.70157	210096
425.71018	69050
480.60443	409083	"Theoretical m/z 480.606769, Mass diff 0.002 (4.87 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5-H]+, Rule of HR True"
482.60242	1931526
483.60623	143832
484.60037	3821347
485.60348	268505
486.5983	3723596
487.60205	256964
488.59619	1758766
489.59961	122980
490.59433	336186
495.62802	352401	"Theoretical m/z 495.63025, Mass diff 0.002 (4.5 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)CC, Annotation [C8H5Br5]+, Rule of HR False"
497.62601	1736174
498.63007	138090
499.62393	3380960
500.62738	267579
501.62189	3264486
502.62503	280085
503.61981	1564541
504.62393	128788
505.61786	287181

NAME: 2,3,5,6-Tetrabromo-p-xylene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2051.4
PRECURSORMZ: 421.7138
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H6Br4
INCHIKEY: RXKOKVQKECXYOT-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=C(C(=C1Br)Br)C)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 72
70.07739	158694
71.08521	89757
74.01478	319287	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02263	446989	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03043	263027	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
84.09302	210136
85.00694	209315	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10081	285367
86.01471	246000	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02258	296697	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.97	78223
89.47398	76088
89.97785	1051418
90.47953	172756
90.97681	944884
91.47844	102713
92.93308	70491	"Theoretical m/z 92.933987, Mass diff 0 (0 ppm), Formula CH2Br"
98.01469	325705
98.10858	363576
99.02251	221238	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.03033	240828
101.03817	350259	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
102.04596	1662426	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05376	210155	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
116.93285	99589	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
128.93285	238509	"Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br"
129.0441	217005
129.93185	467967
130.93082	374596
131.93858	97363
139.92482	98349
140.93275	119798	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
142.93066	102514
164.93257	83532	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
166.93054	97274
169.39954	113851
170.39854	292593
171.39749	254440
172.39648	90063
178.94824	72672	"Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br"
179.95598	916192
180.96374	808883	"Theoretical m/z 180.965287, Mass diff 0.001 (0 ppm), Formula C8H6Br"
181.95389	991511
182.96172	741205
183.96512	91348
258.87408	718769	"Theoretical m/z 258.875238, Mass diff 0.001 (4.47 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)C, Annotation [C8H8Br2-3H]+, Rule of HR True"
259.88217	1133236
260.87207	1509993
261.87997	2152759
262.87009	998278
263.87793	1008007
264.88675	146440
278.88257	73367
337.7919	201560
338.79965	1692716
339.7898	704172
340.79758	5111128
341.78778	1015117
342.79547	4934760
343.80035	628564
344.79343	1551549
345.79895	146888
417.71793	1185782	"Theoretical m/z 417.719727, Mass diff 0.002 (4.3 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)C)Br)Br)C, Annotation [C8H6Br4]+, Rule of HR False"
418.72165	153695
419.71588	4800734
420.71945	454165
421.71381	6934666
422.71728	598457
423.7117	4501896
424.715	397486
425.7096	1084233
426.71256	87238

NAME: Allyl 2,4,6-tribromophenyl ether
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1753.5
PRECURSORMZ: 370.80383
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H7Br3O
INCHIKEY: RZLLIOPGUFOWOD-UHFFFAOYSA-N
INCHI: 
SMILES: C=CCOC1=C(C=C(C=C1Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 168
71.08521	44628
72.08854	7278
73.04649	7995
74.01479	19564	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
76.03043	6422	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
77.03824	11169	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.91747	18934	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.9253	6238
80.91542	4038
81.92323	10644
82.07738	4743
84.04408	2997
85.00692	8052	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.06445	17558
88.03046	7935	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
90.04604	11256	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
93.05685	4582
94.93104	8834
95.08512	14659
96.0566	7446
96.09295	8442
97.06444	4133
97.1008	5534
99.08003	7480
99.11639	8505
100.02617	5056
100.11973	7422
102.04595	21063	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05377	20532	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.0616	14305
105.06946	6834
106.04092	4325	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
110.03567	7522
111.07996	2621
111.11634	8436
113.13186	6830
115.0537	4917	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
115.92508	3567
116.06145	2800
116.93287	10101	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
117.06934	10556
117.92313	4209
118.07713	11565
118.93102	2527
120.09284	8524
121.06427	5147
122.07201	7156
124.06247	5517
124.94141	3098
125.13201	5030
126.04587	3933
126.13964	12990
127.14745	4976
128.15533	10634
129.06931	3278
130.07715	3868
131.04854	55656	"Theoretical m/z 131.04969, Mass diff 0.001 (0 ppm), Formula C9H7O"
132.05638	5270
133.01289	3867
135.11603	4042
137.04109	3875
139.92484	11334
140.93275	109630	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
141.16293	3563
141.92668	3708
142.07698	2933
142.93069	111460
147.11597	4148
149.0226	25788
152.06123	9479
152.93254	17938	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
153.92287	3368
154.93059	11848
155.08481	5295
155.1786	3765
156.09258	6477
157.10036	4143
159.07947	4756
159.11594	6463
161.13171	3317
164.06128	3735
165.06902	6508
167.03294	3582
168.09219	8276
169.10031	5985
169.9353	4237
171.11603	4350
179.08458	4022
188.04584	5532
191.08458	5332
191.17806	5674
193.10017	5487
194.84302	17885	"Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2"
194.9951	6357
195.11591	4326
195.9507	7590
196.84096	27920
196.97435	2474
197.94882	8363
198.83873	17244	"Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O"
200.9722	3055
207.03136	7432
208.95865	46085	"Theoretical m/z 208.959649, Mass diff 0.001 (4.78 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC=C, Annotation [C9H9BrO-3H]+, Rule of HR True"
209.01062	6904
209.96649	226202
210.95659	73378
210.9899	17919
211.96443	246070
212.9678	23657
219.85056	18302
220.85864	22807	"Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2"
221.84842	34791
222.85646	24368
223.8465	15672
224.85463	5856
225.04184	12483
227.02107	11550
227.17807	2914
231.85049	9887
233.84882	22279
235.84668	8008
246.23325	2989
247.84544	22000
249.84343	61747
251.85921	32469
262.88788	6263
265.01883	2855
267.99777	4191
274.86899	10664	"Theoretical m/z 274.870172, Mass diff 0.001 (4.3 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC, Annotation [C8H8Br2O-3H]+, Rule of HR True"
276.86679	9465
278.86462	8130
280.88113	2861
281.04977	11269
282.04993	9154
285.00848	8532
286.8688	9905	"Theoretical m/z 286.870714, Mass diff 0.001 (0 ppm), Formula C9H5Br2O"
287.87637	3261
288.88443	80477	"Theoretical m/z 288.885822, Mass diff 0.001 (4.82 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC=C, Annotation [C9H8Br2O-H]+, Rule of HR True"
289.87479	4785
290.88251	142169
291.88675	4467
292.88031	47939
293.88678	3709
298.76852	64102	"Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3"
300.76657	177258
301.77017	9300
302.76453	182095	"Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O"
304.76233	45728
326.76352	44990	"Theoretical m/z 326.765033, Mass diff 0.002 (4.63 ppm), SMILES OC1=C(C=C(C=C1Br)Br)Br, Annotation [C6H3Br3O-H]+, Rule of HR True"
326.9646	5211
327.77161	30081
328.76138	121589
329.76929	108661
330.75934	136478
331.76736	98991
332.75736	45434	"Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3"
333.7652	29981
355.0679	2669
359.02725	5293
360.02823	2494
367.80261	27555	"Theoretical m/z 367.804139, Mass diff 0.002 (4.16 ppm), SMILES O(C1=C(C=C(C=C1Br)Br)Br)CC=C, Annotation [C9H7Br3O]+, Rule of HR False"
369.80014	99362
370.80383	8497
371.79846	87870
373.79602	35029
400.98273	4142
415.03543	2652
537.39087	6097

NAME: 2-Bromoallyl(2,4,6-tribromophenyl) ether
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2060.1
PRECURSORMZ: 449.70844
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H6Br4O
INCHIKEY: RLPZXGWCSHFKJI-UHFFFAOYSA-N
INCHI: 
SMILES: C=C(COC1=C(C=C(C=C1Br)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 103
70.0774	29037
73.04651	11368
77.03825	17989	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.91746	12952	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
78.98431	8214
79.05389	11826	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
79.92528	12535
81.92322	17954
90.04606	14691	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
92.02524	6775	"Theoretical m/z 92.026215, Mass diff 0 (0 ppm), Formula C6H4O"
92.93309	14075	"Theoretical m/z 92.933437, Mass diff 0 (3.73 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
95.93879	7499
96.09291	17498
97.02799	7706
97.06438	10144
99.11639	36721
103.05378	10008	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06158	22489
115.92504	10215
116.93292	10369	"Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
117.06933	6054
117.92309	11480
118.94858	69579	"Theoretical m/z 118.949085, Mass diff 0 (4.24 ppm), SMILES C=C(C)Br, Annotation [C3H5Br-H]+, Rule of HR True"
120.94647	82802
121.06426	8341
122.03572	10684
122.07202	6144
122.94339	12748
123.07988	7046
123.11632	8388
128.15533	5870
129.06928	10867
130.07713	17462
133.10046	6910
139.92505	11111
140.93272	145114	"Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
141.92679	17874
142.93072	158148
147.11609	10242
152.93262	16093	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
154.93056	12344
156.0802	6467
171.95094	10798
186.99301	7403
189.06877	6008
190.99992	12048
194.84305	13362	"Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2"
194.99489	7298
196.84079	34752
198.83878	14638	"Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O"
200.97208	6182
208.95862	156522	"Theoretical m/z 208.960202, Mass diff 0.001 (0 ppm), Formula C9H6BrO"
209.96193	19587
210.9566	142346
211.9599	13333
219.85074	29335
220.85881	33762	"Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2"
221.08322	10151
221.84882	52504
222.85666	38018
223.8466	24645
224.85428	18290
231.85017	11314
233.84878	15386
235.84638	6572
247.84549	43321
249.84343	69236
251.84154	54018
265.01865	6593
268.91693	5952
286.86887	92203	"Theoretical m/z 286.870172, Mass diff 0.001 (4.54 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC(=C)Br, Annotation [C9H8Br2O-3H]+, Rule of HR True"
287.87695	111971
288.86679	180227
289.87488	181271
290.8649	78478
291.87277	99905
298.76852	86924	"Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3"
300.7666	248450
302.7645	238680	"Theoretical m/z 302.765576, Mass diff 0.001 (0 ppm), Formula C4H2Br3O"
303.76816	9869
304.76263	82447
315.03098	7208
324.78421	32589	"Theoretical m/z 324.786311, Mass diff 0.002 (0 ppm), Formula C7H4Br3"
326.78201	226308
327.77124	201769
328.76144	432547
329.7692	577302
330.7594	327602
331.76712	577667
332.75736	126964	"Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3"
333.76498	183611
334.76877	7565
366.7948	24803	"Theoretical m/z 366.796314, Mass diff 0.002 (4.13 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC(=C)Br, Annotation [C9H7Br3O-H]+, Rule of HR True"
367.78488	12762
368.79254	84848
369.78284	15374
370.7904	79145
371.7944	6095
372.78854	22852
429.08691	7522
447.71115	39674
449.70844	47002
451.7067	27610

NAME: Pentabromobenzene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2083.6
PRECURSORMZ: 472.59586
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6HBr5
INCHIKEY: LLVVSBBXENOOQY-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C(C(=C(C(=C1Br)Br)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 84
70.0774	171362
71.0852	122262
73.00694	81849	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
77.03823	76934
78.91746	78459	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.05389	187035
80.91542	93668
81.92322	41408
84.09302	131440
85.1008	393336
89.0382	45161
90.04603	64502
90.91745	47065	"Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr"
92.91534	54461
98.10858	50627
99.11639	50027
105.06944	275270
106.07721	46128
107.08506	40514
114.91718	71816	"Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
115.91628	80210
116.91518	82573
127.92495	41162
129.92305	44440
151.92484	959583
152.92809	111151
153.92278	945493
154.87999	215999
154.92609	77315
155.87901	401538
156.87801	409257
157.87703	132109
184.99512	72587
186.993	81415
195.83321	44243
207.8331	79196
209.83116	42247
229.8351	144056
230.84285	237722	"Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2"
231.83296	320305
232.84087	470732
233.83095	240753
234.83879	430977
235.79599	380988
236.79498	361930
237.79392	189018
266.91898	47302
309.76074	296863
311.75867	872982
312.7623	63599
313.75662	850414
314.7597	56424
315.75443	290341
327.77106	72632
329.76916	140519
331.76715	104474
340.77289	50995
342.77084	42548
388.67865	43675
389.68674	68204
390.67688	164742
391.68457	239267
392.67465	250100
393.68256	349230
394.67248	169308
395.6803	223225
396.67038	45660
397.67822	50323
416.68521	146641
418.6828	563087
420.68094	835452
421.71463	40523
422.67886	531641
424.6766	127670
467.59665	416957	"Theoretical m/z 467.598939, Mass diff 0.002 (4.89 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)Br, Annotation [C6HBr5]+, Rule of HR False"
469.5946	2055796
470.59802	131115
471.59247	4038278
472.59586	251754
473.59039	3891446
474.59366	242854
475.58832	1867185
476.59128	117455
477.58652	362771

NAME: Hexabromobenzene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2475.3
PRECURSORMZ: 551.5015
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6Br6
INCHIKEY: CAYGQBVSOZLICD-UHFFFAOYSA-N
INCHI: 
SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 109
70.0774	169091
71.0852	117573
77.03824	45010
78.91745	128847	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.92524	48648
80.91541	168003
84.09302	179900
85.1008	180936
90.00967	323202
90.91742	116693	"Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr"
92.91537	113323
98.10858	61470
100.00514	65931
114.91727	445211	"Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
115.91622	547316
116.91519	462798
138.91713	120789	"Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
140.93275	155174
150.91702	222313	"Theoretical m/z 150.918337, Mass diff 0.001 (0 ppm), Formula C6Br"
151.9248	236725
152.91489	241055
153.92279	225327
154.3762	164479
155.37514	483904
155.87947	98391
156.3741	491692
156.87819	89981
157.37315	167631
159.83313	43840
166.91197	103773
168.90973	102105
178.92296	65905
180.92102	53284
193.83514	182035
194.83411	609633
195.8331	995186
196.33458	63680
196.83205	641625
197.33369	44786
197.83098	195837
205.83496	59984
207.03134	45417
207.83312	134058
209.83095	50980
229.83502	1272968
230.83749	102584
231.83295	2575582
232.83542	214753
233.83089	1259747
234.83324	126863
235.29242	46991
235.79598	77126
236.79509	51348
273.75232	248066
274.75119	607608
275.75009	774888
276.74912	580335
277.74814	220875
308.75287	230265	"Theoretical m/z 308.755011, Mass diff 0.002 (0 ppm), Formula C6Br3"
309.76114	68378
310.75088	685518
311.75922	176555
312.74878	660256
313.75717	185911
314.7468	229888
315.75491	64364
387.67099	267038
389.66898	1014147
390.67212	74839
391.66696	1611999
392.67084	103202
393.66498	1097852
394.66901	69515
395.6626	319548
405.66373	87579
407.66153	161502
408.67001	57538
409.65958	123026
418.68265	143928
420.681	194887
422.67877	141510
466.58829	98377
467.59589	82715
468.58667	453001
469.59445	499028
470.5845	903311
471.59241	963435
472.58224	852208
473.59033	929912
474.57974	401928
475.58816	442234
476.5766	59911
477.58655	80551
496.59314	142228
498.59091	265700
500.5889	266535
502.58701	131329
545.50775	231656	"Theoretical m/z 545.509461, Mass diff 0.002 (3.14 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br, Annotation [C6Br6]+, Rule of HR False"
547.50568	1396324
548.50922	92247
549.50366	3364383
550.50714	218832
551.50153	4362586
552.50488	264336
553.49945	3040230
554.50311	176639
555.4975	1161256
556.50134	73336
557.49524	146273

NAME: 2,3,4,5,6-Pentabromobenzyl alcohol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2726
PRECURSORMZ: 500.577
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H3Br5O
INCHIKEY: KKWHDMUCBWSKGL-UHFFFAOYSA-N
INCHI: 
SMILES: C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 195
71.08522	25616
73.04649	16313
74.01475	2282	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
78.04608	7067
79.92528	13188
80.06167	2245
80.91543	10298
81.52651	2275
84.09302	3510
85.00695	24237	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.1008	62605
86.01469	17134	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
89.03819	3020
93.94089	4180
95.08513	15319
95.93884	2751
96.09293	9393
96.99341	4190
97.06442	5928
97.10078	24815
98.07225	4255
98.10859	40128
100.11984	5447
102.04596	8202
104.0616	15506
105.06945	5918
106.04088	20615
107.04869	6117
109.10073	6901
111.04359	2415
111.11633	6357
112.12415	5914
118.93076	3818
118.99738	4788
119.08495	2554
120.97665	3137
121.06422	8149
122.03567	7677
122.10838	11228
124.06261	2664
124.12405	2748
125.13191	8503
126.13967	2475
126.90338	8509
128.00171	4690
133.01291	2140
133.06432	7303
134.07201	2733
137.00775	3042
138.10321	2594
141.92673	8487
142.94852	5531	"Theoretical m/z 142.949637, Mass diff 0.001 (0 ppm), Formula C5H4Br"
143.08489	4965
144.05608	2765
145.06413	9472
149.02261	14037
150.13954	3030
151.02336	7458
151.92488	16459
153.92274	21388
155.08469	8248
161.13165	4051
162.3828	5478
163.14719	7919
163.38202	5556
163.92462	6141
164.93269	45745	"Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
164.94814	2236
164.98463	4569
165.16293	5501
165.92281	13452
165.991	2888
166.07683	6344
166.93069	42865
167.0331	7689
167.08453	9440
171.01305	2962
173.94894	6602
181.06381	2391
183.07953	3154
184.0873	3495
188.04585	2350
189.05373	3233
189.16255	4409
192.09244	2423
192.97934	11310
193.19428	3073
198.97412	2497
200.97211	3350
202.07663	2321
207.03137	21803
210.98988	4136
211.98912	5074
212.98665	5264
213.08998	9381
213.99799	2275
217.19392	2413
219.20966	3345
229.00032	4669
229.83487	18142
231.83286	41296
232.84097	14347
233.22525	4798
233.83093	28689
234.83899	3354
239.09381	4595
239.17848	3662
242.84291	3537	"Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
243.85065	8855
244.85846	22057	"Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
245.84869	14295
246.85648	24380
247.84634	8739
248.85452	7354
251.85881	2434
253.01553	3170
265.01865	3068
268.97723	4183
278.88248	4366
280.88065	3444
284.0296	5198
287.0051	3805
300.05957	7390
310.75073	10910
311.75867	27214
312.74808	8229	"Theoretical m/z 312.749926, Mass diff 0.001 (0 ppm), Formula C5Br3O"
313.75674	21364
315.77182	8147
322.76877	25260	"Theoretical m/z 322.770105, Mass diff 0.001 (4.14 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True"
324.76642	77547
325.77496	10598
326.76413	80459	"Theoretical m/z 326.765576, Mass diff 0.001 (0 ppm), Formula C6H2Br3O"
327.772	4648
328.76248	19904
329.0134	9134
329.76874	8175
340.76099	8000
342.01657	5732
346.08563	5458
368.79257	7644
369.78207	4190
370.79175	3156
386.99991	4244
389.66888	6198
391.02826	2605
391.68396	35056
393.68246	24963
394.78925	7896
395.68002	16775
396.78711	31115
398.78516	36902
399.00287	3139
400.67932	5489	"Theoretical m/z 400.680627, Mass diff 0.001 (3.26 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-3H]+, Rule of HR True"
400.78268	6331
401.68646	5631
402.67676	27703
403.03113	6277
403.68469	25289
404.67459	61363	"Theoretical m/z 404.676088, Mass diff 0.001 (0 ppm), Formula C6HBr4O"
405.08093	4225
405.68265	56465
406.08264	3270
406.67236	51678
407.67996	35051
408.68805	11131
409.67783	5647
415.03528	4144
420.66919	6325
421.6774	7838
423.67529	3482
429.08676	10109
444.70407	7225
446.70264	38055
447.34491	4570
448.34836	5852
448.7005	46793
450.69842	35036
452.69598	6655
472.699	32926
473.59164	4567
474.69717	140044
475.70007	6836
476.69531	212276
477.69846	21711
478.69312	114165
479.69635	17491
480.69134	33788
482.60236	23731
483.60962	5027
484.59994	33489	"Theoretical m/z 484.60225, Mass diff 0.002 (0 ppm), Formula C6H2Br5O"
485.60779	17657
486.59839	30758
487.60562	17996
488.59601	16229
498.57925	6095

NAME: 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2834.1
PRECURSORMZ: 537.39209
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H18Br4O2
INCHIKEY: HVDXCGSGEQKWGB-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 114
70.07741	318443	"Theoretical m/z 70.077704, Mass diff 0 (4.19 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
71.08522	70004	"Theoretical m/z 71.085529, Mass diff 0 (4.35 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
72.08856	8585
74.01481	9923	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
77.03825	9696	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.91748	15626	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.0539	622032	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
79.92529	19025
80.06171	114970	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
80.91544	29513
81.06956	103410	"Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
81.92325	22520
82.07737	95876	"Theoretical m/z 82.077702, Mass diff 0 (4.04 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False"
83.08517	404262	"Theoretical m/z 83.085527, Mass diff 0 (4.29 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True"
84.09302	349909	"Theoretical m/z 84.093352, Mass diff 0 (3.95 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False"
88.03035	10634	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
94.04093	34047	"Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08513	40198	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.10078	19932	"Theoretical m/z 97.101175, Mass diff 0 (4.06 ppm), SMILES CCCC(C)CC, Annotation [C7H16-3H]+, Rule of HR True"
98.03587	10253
98.07221	11273
98.10859	39750	"Theoretical m/z 98.109, Mass diff 0 (4.18 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False"
99.11639	24621	"Theoretical m/z 99.116825, Mass diff 0 (4.39 ppm), SMILES CCCCCCC, Annotation [C7H16-H]+, Rule of HR True"
109.10075	13614	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
111.11632	16623	"Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15"
112.12416	93634
117.06934	27784	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
119.08499	9567	"Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
120.09282	14681
121.10061	9299	"Theoretical m/z 121.101725, Mass diff 0.001 (0 ppm), Formula C9H13"
123.07994	12083	"Theoretical m/z 123.08099, Mass diff 0.001 (0 ppm), Formula C8H11O"
123.11626	28305	"Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15"
131.08493	9667	"Theoretical m/z 131.086075, Mass diff 0.001 (0 ppm), Formula C10H11"
133.10052	10519	"Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13"
136.08768	8524	"Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O"
147.0797	16825	"Theoretical m/z 147.08099, Mass diff 0.001 (0 ppm), Formula C10H11O"
147.1161	18154	"Theoretical m/z 147.117375, Mass diff 0.001 (0 ppm), Formula C11H15"
149.02261	25592
149.13176	10617	"Theoretical m/z 149.133026, Mass diff 0.001 (0 ppm), Formula C11H17"
151.9248	148907
152.06136	17678
152.93262	11982	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
153.92281	135337
154.9303	18810
177.1628	8978
178.07689	10552	"Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10"
183.07953	10063	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
184.08731	14498
191	21788
192.97928	22249
193.10013	13121	"Theoretical m/z 193.101725, Mass diff 0.001 (0 ppm), Formula C15H13"
207.03139	69176
208.03058	9831
210.98993	9028
212.96906	10278
230.00003	8804
230.84293	12510	"Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2"
231.85121	33718
232.84076	119033
233.84889	75524
248.98724	13362	"Theoretical m/z 248.991502, Mass diff 0.004 (0 ppm), Formula C12H10BrO"
251.85895	12644
253.85689	13088
255.01239	8287
258.83777	46963	"Theoretical m/z 258.839414, Mass diff 0.001 (0 ppm), Formula C7HBr2O"
260.83569	35950
269.97647	12596
281.04987	44776	"Theoretical m/z 281.054102, Mass diff 0.004 (0 ppm), Formula C14H18BrO"
282.04983	18123
283.02911	17395	"Theoretical m/z 283.033367, Mass diff 0.004 (0 ppm), Formula C13H16BrO2"
302.76538	9315	"Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O"
309.76092	80498
311.75873	182834
313.75674	199078
315.75461	74533
325.98535	8172
327.03381	15957
329.7688	44441
331.76685	37206
338.76321	93015
340.76111	261045
341.01605	8734
341.7645	25672
342.01584	10904
342.75906	240892	"Theoretical m/z 342.760491, Mass diff 0.001 (0 ppm), Formula C6H2Br3O2"
342.99542	9652
343.76218	10447
344.75745	99622	"Theoretical m/z 344.755011, Mass diff -0.003 (0 ppm), Formula C9Br3"
356.75671	30397	"Theoretical m/z 356.755011, Mass diff -0.002 (0 ppm), Formula C10Br3"
357.76453	17526
358.75382	30856
359.76218	19585
360.76947	22540
361.76004	8228
372.76981	19345
390.67718	24827
392.67456	34240	"Theoretical m/z 392.676088, Mass diff 0.001 (0 ppm), Formula C5HBr4O"
394.67258	19961
416.67267	116727
418.67078	425164
419.67401	21342
420.6695	806666	"Theoretical m/z 420.671003, Mass diff 0.001 (0 ppm), Formula C6HBr4O2"
421.67218	54466
422.66666	457597
423.66971	18313
424.66452	87355
433.67691	23723
435.6741	118283
436.68195	60570
437.67206	198489
438.67978	88196
439.67007	113985
440.6774	55242
441.66779	16629

NAME: syn-Dechlorane plus
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3373.9
PRECURSORMZ: 574.75336
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12Cl12
INCHIKEY: UGQQAJOWXNCOPY-HYXMNYRASA-N
INCHI: 
SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 161
70.07684	121577
73.0459	119652
77.03762	317475	"Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5"
78.04545	158730
79.05325	1215057
80.06102	325096
81.06889	430180
82.94392	128942
84.94098	107545
91.05312	663738	"Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
93.06879	197406	"Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9"
95.08436	207957	"Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11"
96.99263	162573
105.06861	338356
106.9436	129099	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
107.08418	249451
108.94069	129528
113.03717	131809	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
115.05276	116284	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.9045	191020	"Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3"
118.90147	214975
132.95902	121303	"Theoretical m/z 132.96118, Mass diff 0.002 (0 ppm), Formula C5H3Cl2"
133.01183	215529
136.0056	138251
139.0524	149868	"Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7"
140.90413	185155	"Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3"
141.06799	108069	"Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9"
142.90117	253554
146.99767	111897	"Theoretical m/z 147.000153, Mass diff 0.002 (0 ppm), Formula C9H4Cl"
149.02138	385243
152.06009	90662
156.95863	103809	"Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2"
158.9556	164724	"Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3"
162.02094	152013
164.9469	117900
165.06764	202876	"Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9"
166.07104	97827
169.96622	430515
171.96326	282425
179.96173	159082
181.92421	159782
182.97386	512701	"Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2"
183.98163	150679
184.9709	301155	"Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3"
190.91907	196168	"Theoretical m/z 190.922208, Mass diff 0.003 (0 ppm), Formula C7H2Cl3"
192.93475	373347	"Theoretical m/z 192.937858, Mass diff 0.003 (0 ppm), Formula C7H4Cl3"
192.97778	443427
194.93184	380763	"Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4"
194.99338	405506
195.9814	238565
197.97848	154390
199.0282	232878	"Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl"
200.036	93916
200.87999	397555
201.04388	128638	"Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl"
201.88774	99709
202.87717	542066
203.92694	405096
204.87413	267565
204.93466	350736	"Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3"
205.9239	393712
206.93173	349358
207.02969	443681
207.92081	146199
208.02925	128263
208.92889	189559
213.88768	493086
214.89575	107046
215.88475	605512
216.93446	410758	"Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3"
217.8818	321834
217.94228	112559
218.93164	458068
219.93948	108482
220.92859	240590
226.8954	2812339
227.89825	233863
228.89246	3665325
229.94218	378791
230.88948	2021842
230.95006	155584
231.93918	256320
232.88649	543787
232.94717	168917
234.8407	2151432
235.00449	332271	"Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2"
235.84854	2125651
236.01276	136399
236.83769	3594746
237.00156	195117	"Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3"
237.84567	3432387
238.83472	2621838
238.84842	258488
239.84264	2418048
239.90321	133564
240.83176	1006440
240.91104	516662
241.83975	721093
242.90797	574578	"Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5"
243.8365	125106
243.91153	115580
244.90506	305341
247.84843	117566
248.85622	185943
249.84543	106213
250.85336	350384
252.8504	240115
252.91081	1158163	"Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4"
253.01346	261197
254.90781	1260972
255.91135	92264
256.90485	614979
258.90182	91318
260.85617	270618
261.86408	326484
262.85312	553234	"Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6"
263.86112	463060
264.8501	473995
264.86893	122586
265.85849	307586
266.8472	153524
266.90778	294748
266.92621	343180	"Theoretical m/z 266.930186, Mass diff 0.003 (0 ppm), Formula C10H7Cl4"
268.92362	287022
268.97501	237254
269.80924	4513440
270.81238	233865
270.9202	135969
270.98093	444474	"Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3"
271.02393	535681
271.80621	9008834
272.80939	448887
272.97824	286940	"Theoretical m/z 272.977136, Mass diff -0.002 (0 ppm), Formula C10H13Cl4"
273.80325	7091239
274.80643	272970
275.80017	2746936
276.80368	93854
276.86893	138976	"Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6"
277.79724	701726
281.04755	1500184
283.02686	507208
294.95709	1397404	"Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4"
295.96063	160819
296.9541	1761755
297.95718	197300
298.95117	791013
299.95477	110616
300.94797	177077
306.93881	90737	"Theoretical m/z 306.937605, Mass diff 0.001 (3.93 ppm), SMILES C1(=C(C2(C(CC)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C10H11Cl5+H]+, Rule of HR True"
306.95688	415186	"Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4"
308.95401	434092
310.95081	242213
342.93308	269588
344.92993	476246
346.92682	300170
494.81128	123007	"Theoretical m/z 494.813575, Mass diff 0.002 (0 ppm), Formula C14H12Cl9"
530.78851	91083	"Theoretical m/z 530.789686, Mass diff 0.001 (2.22 ppm), SMILES C2(=C(C3(C(CCC1CC(C(C1Cl)(Cl)Cl)Cl)CC2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C14H12Cl10+H]+, Rule of HR True"
532.78491	175109
534.78272	118271
566.76446	106623
568.76202	131642

NAME: anti-Dechlorane plus
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3412.9
PRECURSORMZ: 651.70978
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12Cl12
INCHIKEY: UGQQAJOWXNCOPY-UHFFFAOYSA-N
INCHI: 
SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 162
77.03762	347844	"Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5"
79.05325	1325458
80.06107	374488
81.0689	279727
82.94395	152131
84.94102	134245
85.10013	125367
89.03748	100636	"Theoretical m/z 89.039125, Mass diff 0.001 (0 ppm), Formula C7H5"
91.05312	648316	"Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
93.06876	244077	"Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9"
95.08437	126550	"Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11"
96.99262	95086
99.0217	102534	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
105.0686	213650
106.94366	91896	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
107.08419	328065
108.94075	123656
113.03715	193478	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
115.05278	158048	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.90443	233751	"Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3"
118.90161	235708
126.04479	125185
132.92117	103522
133.01184	178375
136.00566	143049
139.05254	124821	"Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7"
140.90411	244075	"Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3"
141.06815	92106	"Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9"
142.90109	252899
149.02142	325925
149.04292	305770
156.95854	145076	"Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2"
158.95577	159958	"Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3"
162.02097	167731
164.94682	119738
165.06766	246995	"Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9"
166.90091	188480	"Theoretical m/z 166.898886, Mass diff -0.003 (0 ppm), Formula C2H3Cl4"
168.91664	106791
169.96626	479280
170.9742	142400	"Theoretical m/z 170.976831, Mass diff 0.002 (0 ppm), Formula C8H5Cl2"
171.96326	326462
172.97116	135323	"Theoretical m/z 172.969158, Mass diff -0.003 (0 ppm), Formula C5H8Cl3"
175.14578	98639
179.927	107977
181.92421	156542
182.97391	506534	"Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2"
183.9773	154013
184.97089	352798	"Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3"
190.91922	207322	"Theoretical m/z 190.922208, Mass diff 0.002 (0 ppm), Formula C7H2Cl3"
190.99854	205997
192.93492	433121	"Theoretical m/z 192.937858, Mass diff 0.002 (0 ppm), Formula C7H4Cl3"
192.97777	511636
194.93176	296353	"Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4"
194.99341	263939
195.98161	258602
197.97862	146582
199.02829	178834	"Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl"
200.03633	107025
200.88008	404969
201.04401	130815	"Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl"
202.87701	526023
203.9268	434921
204.87412	257917
204.93469	346863	"Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3"
205.9238	376900
206.9317	374107
207.02968	621695
207.92084	142270
208.02925	122562
208.92882	206765
209.00891	159998
213.88777	487101
215.88478	608882
216.93451	457963	"Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3"
217.88193	291168
218.93156	499607
219.93947	117085
220.9472	214597
226.89539	1731947
227.90356	187245
228.89246	2259328
229.89497	335505
230.88946	1236422
230.94992	144540	"Theoretical m/z 230.953508, Mass diff 0.003 (0 ppm), Formula C10H6Cl3"
231.93938	230110
232.88649	221469
232.94705	186628
234.84068	2267362
235.00474	322433	"Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2"
235.84862	1894566
236.01257	149491
236.83772	3687928
237.00146	195862	"Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3"
237.84567	3221049
238.0096	97380
238.83473	2670109
238.84862	313013
238.89529	112884	"Theoretical m/z 238.898886, Mass diff 0.003 (0 ppm), Formula C8H3Cl4"
239.84265	2181064
239.90288	124465
240.83176	1030940
240.91096	475960
241.8396	655259
241.90006	166718
242.82887	125705
242.90805	459309	"Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5"
243.83705	104614
244.90546	204262
247.84843	97526
248.85602	196358
249.84528	196808
250.85339	351505
251.84242	120477
252.85019	272259
252.91083	843802	"Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4"
253.01347	266356
254.90776	848786
256.90491	376110
260.85608	240124
261.86404	272058
262.85318	370521	"Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6"
263.86112	499178
264.85037	360630
264.91104	118661	"Theoretical m/z 264.914536, Mass diff 0.003 (0 ppm), Formula C10H5Cl4"
265.85803	314372
266.90778	249484
267.85495	95547
268.92319	214220	"Theoretical m/z 268.92198, Mass diff 0.001 (4.5 ppm), SMILES CC1CC(C(C1(CCl)Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5+H]+, Rule of HR True"
268.97507	197394
269.80924	4692542
270.81259	254156
270.96256	105335	"Theoretical m/z 270.961486, Mass diff -0.002 (0 ppm), Formula C10H11Cl4"
270.9808	446690	"Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3"
271.0239	291444
271.80618	9031055
272.80939	444491
272.97806	333790	"Theoretical m/z 272.977136, Mass diff -0.001 (0 ppm), Formula C10H13Cl4"
273.80325	7211486
274.80667	380458
274.8718	105023
274.97507	101364
275.8002	3072286
276.8038	150698
276.86902	181516	"Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6"
277.79724	735910
278.86505	106774
279.79468	92880
281.04755	279748
292.94052	108740	"Theoretical m/z 292.945836, Mass diff 0.005 (0 ppm), Formula C12H9Cl4"
294.95715	804252	"Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4"
296.9541	902866
297.95718	100795
298.95105	442892
306.95685	488746	"Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4"
308.95386	541435
310.95138	244700
328.91809	102305
330.91412	145295	"Theoretical m/z 330.914841, Mass diff 0 (0 ppm), Formula C9H13Cl6"
342.9332	424572
344.92999	603319
346.92694	323697
532.78455	135726

NAME: alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1992.5
PRECURSORMZ: 348.84259
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H12Br4
INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N
INCHI: 
SMILES: C1CC(C(CC1C(CBr)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 42
71.08522	43169	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
77.03825	326332	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.0461	131477	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.0539	1265664	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.05727	138725
80.91543	42965
81.06956	205704	"Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
81.92323	30616
84.09303	33375	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.10081	75057	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
92.93308	29706	"Theoretical m/z 92.933437, Mass diff 0 (3.84 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
94.93102	30169
95.04874	30190
95.08513	40749	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
103.05379	108740	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.93298	27951	"Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True"
105.06944	2695383	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.0728	398661
106.94859	77967	"Theoretical m/z 106.949085, Mass diff 0 (4.63 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
107.08505	566915	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.08842	54320
108.94659	51947
118.94859	90792	"Theoretical m/z 118.949083, Mass diff 0 (4.14 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
120.94646	75813
132.96419	42386	"Theoretical m/z 132.964731, Mass diff 0.001 (4.07 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
134.96214	30171
144.9641	39749	"Theoretical m/z 144.964736, Mass diff 0.001 (4.39 ppm), SMILES CC(C)C(C)Br, Annotation [C5H11Br-5H]+, Rule of HR True"
146.9621	38228
156.96394	37609	"Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
158.96191	48936
184.99512	1252858	"Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
185.99846	116161
186.99306	1321577
187.99646	113133
189.00867	98235
207.03143	29632
264.92108	773799	"Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
265.92395	62301
266.91901	1507139
267.922	124017
268.91693	745628
269.92014	63252

NAME: beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2006.1
PRECURSORMZ: 342.99554
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H12Br4
INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N
INCHI: 
SMILES: C1CC(C(CC1C(CBr)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 43
70.0774	91262	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.0852	64765	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
77.03824	309442	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04609	121541	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05389	1208354	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
79.92528	29496
80.05721	121224
80.91542	28784
81.06955	202344	"Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
81.92324	37704
84.09302	73523	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.10081	144133	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
94.93102	28288
95.04875	25405
95.08511	33222	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
99.11639	29074
103.05377	92315	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.0616	33932	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
104.93298	28349	"Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True"
105.06943	2526422	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07278	369887
106.9486	72553	"Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
107.08505	525094	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.08836	45448
108.94653	44281
118.94856	87723	"Theoretical m/z 118.949083, Mass diff 0.001 (4.39 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
120.94649	75654
132.96416	44573	"Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
144.96396	42044
146.96194	40152
156.96402	38725	"Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
158.96194	51719
184.99512	1152243	"Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
185.99846	109749
186.99306	1226854
187.99638	109683
189.00874	93079
264.92108	751806	"Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
265.92377	59898
266.91898	1452633
267.92191	121757
268.91693	717188
269.91977	62485

NAME: 1,2,5,6-Tetrabromocyclooctane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2074.8
PRECURSORMZ: 415.03531
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H12Br4
INCHIKEY: RZLXIANUDLLFHN-UHFFFAOYSA-N
INCHI: 
SMILES: C1CC(C(CCC(C1Br)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 42
70.07742	53827	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
77.03824	539150	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.0461	229130	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05389	2775783	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.05724	246002
80.91541	49969
81.92322	45662
84.09302	47339	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.1008	129307	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
92.93307	51698	"Theoretical m/z 92.933437, Mass diff 0 (3.95 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
94.93097	49008
95.04876	66095
95.08513	81434	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
103.0538	208651	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06158	49923	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06944	4438127	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07724	784042	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
106.9486	82869	"Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
107.08505	562594	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.08843	50714
108.94661	52005
118.94855	272922	"Theoretical m/z 118.949083, Mass diff 0.001 (4.48 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
120.94649	240374
132.96416	111210	"Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
134.96211	63073
144.96405	94596	"Theoretical m/z 144.964736, Mass diff 0.001 (4.73 ppm), SMILES CCC(CC)Br, Annotation [C5H11Br-5H]+, Rule of HR True"
146.96196	78765
156.964	221765	"Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
158.96191	271160
160.97751	49477
184.99512	1356464	"Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
185.9985	131111
186.99303	1372720
187.99631	129100
264.92105	500790	"Theoretical m/z 264.922204, Mass diff 0.001 (4.36 ppm), SMILES C1CCCC(C(CC1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
266.91901	984060
267.92178	80651
268.9169	486067
344.84644	52034
346.84457	158230
348.84253	163181
350.84058	54785

NAME: 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2836.8
PRECURSORMZ: 539.73718
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H12Br2Cl6
INCHIKEY: OZQOUGTVRWVFRK-UHFFFAOYSA-N
INCHI: 
SMILES: C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 267
70.0775	36843	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.08532	32652	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
72.98374	33115	"Theoretical m/z 72.983954, Mass diff 0 (2.94 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
75.02275	69263	"Theoretical m/z 75.022925, Mass diff 0 (2.34 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-5H]+, Rule of HR True"
77.03835	427388	"Theoretical m/z 77.038575, Mass diff 0 (2.93 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-3H]+, Rule of HR True"
78.0462	111060	"Theoretical m/z 78.046401, Mass diff 0 (2.57 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-2H]+, Rule of HR False"
78.91756	48710	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
79.92537	51239
80.04916	227324
80.91553	45362
81.92333	66890
82.53448	29250
82.9447	76448	"Theoretical m/z 82.94498, Mass diff 0 (3.38 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
84.94186	101152
84.9837	47723	"Theoretical m/z 84.983954, Mass diff 0 (2.99 ppm), SMILES C=CCCCl, Annotation [C4H7Cl-5H]+, Rule of HR True"
85.10091	82335	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.01479	29796	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02267	51688	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03828	58855	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05396	2553510	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06178	872105	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06964	329061	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04106	30918
94.96801	45447	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.04888	72053
95.08527	109874	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
95.93898	26730
96.03353	53578
96.09306	26749	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
96.98368	86875	"Theoretical m/z 96.983952, Mass diff 0 (2.81 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-7H]+, Rule of HR True"
98.0148	53950
99.02273	94866	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
99.51489	27352
101.01502	108633	"Theoretical m/z 101.015252, Mass diff 0 (2.3 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-3H]+, Rule of HR True"
103.05392	74230	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06959	759395	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07291	97504
106.94456	79122	"Theoretical m/z 106.944984, Mass diff 0 (3.96 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True"
107.08519	2636314	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
107.97576	34932
108.08855	246961
108.98357	125758	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
113.01496	144970	"Theoretical m/z 113.015255, Mass diff 0 (2.61 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl-H]+, Rule of HR True"
114.02268	43741
115.0305	80998	"Theoretical m/z 115.030905, Mass diff 0 (3.52 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl+H]+, Rule of HR True"
115.05387	126227	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.90561	111953	"Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
118.90268	202089
118.94866	62720	"Theoretical m/z 118.949083, Mass diff 0 (3.55 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
120.94662	153307
122.99916	52323	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.01475	70793	"Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
126.04592	69934
127.03049	92006	"Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
129.06941	32484	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
129.93674	40430
131.93378	33845
132.9836	115633	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.01308	137577
134.95721	61960
136.00702	60089
137.00795	28849
138.04616	43594
139.05373	110050	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.90547	123920	"Theoretical m/z 140.906005, Mass diff 0.001 (3.8 ppm), SMILES CC(C(Cl)Cl)Cl, Annotation [C3H5Cl3-5H]+, Rule of HR True"
141.04607	212237	"Theoretical m/z 141.047103, Mass diff 0 (0 ppm), Formula C8H10Cl"
142.90256	121215
143.04318	69644
144.89961	93103
144.96429	53550	"Theoretical m/z 144.965287, Mass diff 0 (0 ppm), Formula C5H6Br"
146.96222	54476
146.99898	97686	"Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
148.0069	62154
149.02277	143024
151.02356	42398
152.06151	44444
152.93275	29199	"Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
153.0692	31036	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
156.96002	100112	"Theoretical m/z 156.960631, Mass diff 0.001 (3.9 ppm), SMILES C=1C=CC(C=1)CC(Cl)Cl, Annotation [C7H8Cl2-5H]+, Rule of HR True"
158.95705	129654
160.00697	46709
160.97267	67779
162.02249	85117
163.05374	60770	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.01944	40988
164.9054	67038	"Theoretical m/z 164.90601, Mass diff 0.001 (3.7 ppm), SMILES C=CCC(C(Cl)Cl)Cl, Annotation [C5H7Cl3-7H]+, Rule of HR True"
165.06926	183442	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
166.0771	56923	"Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10"
166.90212	93787	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
168.89944	76927
168.95985	59125	"Theoretical m/z 168.96118, Mass diff 0.001 (0 ppm), Formula C8H3Cl2"
169.96779	241162
170.97563	74174	"Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
171.96489	146480
173.01459	126768	"Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
175.03029	56987	"Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl"
179.92876	47087
180.96027	34798	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
181.92563	67001
182.97557	236746	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
183.96506	28644
183.9789	91760
184.97261	273702	"Theoretical m/z 184.972715, Mass diff 0 (0.57 ppm), SMILES C(CCCl)CCBr, Annotation [C5H10BrCl+H]+, Rule of HR True"
186.02245	49662
187.01099	462033	"Theoretical m/z 187.012237, Mass diff 0.001 (0 ppm), Formula C8H12Br"
188.01437	43471
189.00894	348830
190.921	139742	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
191.00032	27786
191.92879	41434
192.91803	245041	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
192.97958	264705
193.9259	69167
194.93375	169704	"Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4"
195.98338	169587
196.97478	68272	"Theoretical m/z 196.973265, Mass diff -0.002 (0 ppm), Formula C6H11BrCl"
197.98032	83034
199.03012	171740	"Theoretical m/z 199.031453, Mass diff 0.001 (0 ppm), Formula C13H8Cl"
200.03801	121944
200.8819	80921	"Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4"
201.04575	132445	"Theoretical m/z 201.047103, Mass diff 0.001 (0 ppm), Formula C13H10Cl"
202.07696	38945
202.87907	103912
203.92883	159649
204.87607	48715
204.93671	203731	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
205.92575	198363
206.9337	207046
207.03166	117318
207.92288	77467
208.03075	43057
208.93082	102328
208.99115	180128	"Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
209.01091	191665
213.88969	157851
214.89766	39351	"Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
215.8868	220051
216.93651	231415	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
217.88388	109576
217.94455	70213
218.93362	218595
219.94173	71412
220.9723	192485	"Theoretical m/z 220.972715, Mass diff 0 (1.88 ppm), SMILES C=1C=CC(C=1)C(C(C)Br)Cl, Annotation [C8H10BrCl+H]+, Rule of HR True"
222.96967	128059
224.967	29715
225.88982	36252
226.89752	473594	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
227.88655	89461
228.89462	605177
229.90244	93816
229.94438	248027
230.89171	424693
230.95261	120072
231.94136	180318
232.84125	72774	"Theoretical m/z 232.836827, Mass diff -0.005 (0 ppm), Formula C3H4Br2Cl"
232.94958	146792	"Theoretical m/z 232.949943, Mass diff 0 (0 ppm), Formula C6H12BrCl2"
233.93855	50474
233.99902	43540
234.84305	759836	"Theoretical m/z 234.843709, Mass diff 0.001 (2.81 ppm), SMILES CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C5H7Cl5-7H]+, Rule of HR True"
234.98848	59326	"Theoretical m/z 234.988371, Mass diff 0 (0.46 ppm), SMILES C=1C=CC(C=1)C(C(CC)Br)Cl, Annotation [C9H12BrCl+H]+, Rule of HR True"
235.00684	343889	"Theoretical m/z 235.008131, Mass diff 0.001 (0 ppm), Formula C13H9Cl2"
235.85083	64156
236.01477	226605
236.83997	1263456
237.00406	233045	"Theoretical m/z 237.000458, Mass diff -0.004 (0 ppm), Formula C10H12Cl3"
237.84889	147159
238.0123	130430
238.83699	851043
238.89758	71132	"Theoretical m/z 238.898345, Mass diff 0.001 (3.2 ppm), SMILES C=1C=CC(C=1)CC(C(Cl)Cl)(Cl)Cl, Annotation [C8H8Cl4-5H]+, Rule of HR True"
239.00136	34895
239.84601	106924
239.90523	167667
240.83402	285984
240.89476	141966
241.90247	93505
242.83102	44204
242.91054	123838
242.95207	203447	"Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
243.89954	48646
244.94934	127488
246.94634	45550
247.85057	39658
248.85875	81182	"Theoretical m/z 248.859359, Mass diff 0.001 (2.45 ppm), SMILES C=CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True"
249.84793	69206
250.85568	184120
251.84511	57940
252.8526	137084
252.91312	405592	"Theoretical m/z 252.914536, Mass diff 0.001 (0 ppm), Formula C9H5Cl4"
253.91583	29826
254.8497	53400
254.91011	399724
255.91362	30034
256.9072	208979
256.96765	31295	"Theoretical m/z 256.969158, Mass diff 0.001 (0 ppm), Formula C12H8Cl3"
257.9758	53110
258.90408	34470
258.98422	85188	"Theoretical m/z 258.984808, Mass diff 0 (0 ppm), Formula C12H10Cl3"
259.97247	52647
260.85895	135394
260.98096	68595	"Theoretical m/z 260.977136, Mass diff -0.004 (0 ppm), Formula C9H13Cl4"
261.86645	451384
262.85608	254253
263.8635	747517
264.85291	342079
264.91351	202925	"Theoretical m/z 264.914536, Mass diff 0 (0 ppm), Formula C10H5Cl4"
265.86054	910978
265.92917	438229
266.84967	71498
266.91016	225231	"Theoretical m/z 266.910414, Mass diff 0 (0.95 ppm), SMILES C(CCBr)CC(C(Cl)Cl)Cl, Annotation [C6H10BrCl3+H]+, Rule of HR True"
267.8577	160113
267.92709	933010
268.90714	177334
268.96771	86893	"Theoretical m/z 268.969158, Mass diff 0.001 (0 ppm), Formula C13H8Cl3"
269.81177	625802
269.92511	391285
269.97617	38035
270.81497	29073
270.96533	99944	"Theoretical m/z 270.961486, Mass diff -0.004 (0 ppm), Formula C10H11Cl4"
270.98346	449197	"Theoretical m/z 270.984808, Mass diff 0.001 (0 ppm), Formula C13H10Cl3"
271.80878	1118664
271.97348	87661
272.81232	56208
272.98047	373007	"Theoretical m/z 272.977136, Mass diff -0.004 (0 ppm), Formula C10H13Cl4"
273.80585	887189
273.9826	49436
274.8096	49989
274.87405	46877	"Theoretical m/z 274.875024, Mass diff 0.001 (3.54 ppm), SMILES C=1C=CC(C=1)C(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
274.97748	128652
275.80273	377753
276.87128	84221
277.79987	91125
278.86856	116857
278.92844	68666	"Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
280.92572	51878	"Theoretical m/z 280.926621, Mass diff 0 (0 ppm), Formula C7H13BrCl3"
281.05017	65452
292.94409	44934
294.94134	54741	"Theoretical m/z 294.938164, Mass diff -0.004 (0 ppm), Formula C9H12Cl5"
295.82727	38147
296.93814	31324
297.82434	58844
299.82126	57299
300.88934	26982	"Theoretical m/z 300.890655, Mass diff 0.001 (4.37 ppm), SMILES C=1C=CC(C=1)CC(C(C(C)Cl)(Cl)Cl)(Cl)Cl, Annotation [C10H11Cl5-5H]+, Rule of HR True"
301.88757	43076
302.88663	49456
304.8833	48454
304.94403	55873	"Theoretical m/z 304.945836, Mass diff 0.001 (0 ppm), Formula C13H9Cl4"
306.95981	331356	"Theoretical m/z 306.961486, Mass diff 0.001 (0 ppm), Formula C13H11Cl4"
307.96332	56235
308.95691	387707
309.96011	62206
310.95407	151666
312.95074	37113
342.93622	326375	"Theoretical m/z 342.938164, Mass diff 0.001 (0 ppm), Formula C13H12Cl5"
343.93945	46096
344.93323	482038
345.93668	80913
346.93033	287367
347.93393	46160
348.92718	89788
372.87015	84572
374.86771	177168	"Theoretical m/z 374.864326, Mass diff -0.004 (0 ppm), Formula C9H13BrCl5"
376.86475	152337
378.86203	72123
386.86743	27451	"Theoretical m/z 386.867872, Mass diff 0 (1.14 ppm), SMILES CCCC(C(C(C)C)(C(Cl)Cl)Cl)(Br)Br, Annotation [C9H15Br2Cl3+H]+, Rule of HR True"
537.7392	37666
539.73718	57277
541.73444	57903


NAME: alpha-Amylcinnamaldehyde
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1651.2
PRECURSORMZ: 201.12714
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H18O
INCHIKEY: HMKKIXGYKWDQSV-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCCC(=CC1=CC=CC=C1)C=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 50
76.03072	52184	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03854	237435	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04639	269347	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.04162	322889
81.06986	96164	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.04129	470694
83.04909	224688	"Theoretical m/z 83.049144, Mass diff 0 (0.65 ppm), SMILES *C=C(C=O)CC*, Annotation [C5H8O-H]+, Rule of HR True"
89.03854	273491	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.0542	2439598	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.05755	267480
95.04912	185169	"Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
96.04432	71905
102.04636	147019	"Theoretical m/z 102.046401, Mass diff 0 (0.4 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
103.05418	251355	"Theoretical m/z 103.054226, Mass diff 0 (0.44 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
104.06201	245973	"Theoretical m/z 104.062051, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
105.06987	275659	"Theoretical m/z 105.069876, Mass diff 0 (0.05 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
107.04907	71291	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05417	3729289	"Theoretical m/z 115.054223, Mass diff 0 (0.46 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
116.06198	1003159	"Theoretical m/z 116.062048, Mass diff 0 (0.59 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False"
117.06976	2458166	"Theoretical m/z 117.069873, Mass diff 0 (0.97 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
118.07312	318384
127.05413	87884	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06198	789912	"Theoretical m/z 128.062054, Mass diff 0 (0.58 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False"
129.06976	4206596	"Theoretical m/z 129.069879, Mass diff 0 (0.92 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True"
130.0732	621025
131.08545	1426475	"Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True"
132.05685	201818	"Theoretical m/z 132.056962, Mass diff 0 (0.85 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False"
133.06471	54567	"Theoretical m/z 133.064787, Mass diff 0 (0.58 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O+H]+, Rule of HR True"
141.06976	717743	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07761	200722
143.08546	165537	"Theoretical m/z 143.085519, Mass diff 0 (0.41 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
144.05685	95691
145.06467	1596715	"Theoretical m/z 145.064792, Mass diff 0 (0.84 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True"
146.06801	238197
153.0697	79985	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07748	44508
155.0602	356166
156.06799	109036
157.06455	48628	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
158.07242	259738
159.08023	275143	"Theoretical m/z 159.080448, Mass diff 0 (1.37 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True"
160.0836	54418
169.101	78736	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
173.09592	223188	"Theoretical m/z 173.096088, Mass diff 0 (0.97 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True"
174.10361	204174
185.13223	116232	"Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17"
187.11157	46724	"Theoretical m/z 187.111744, Mass diff 0 (0.93 ppm), SMILES *CCCCC(C=O)=CC=1C=CC=CC1, Annotation [C13H16O-H]+, Rule of HR True"
215.14287	953431
216.15074	356903
217.15408	48402

NAME: trans-Cinnamaldehyde
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1278.1
PRECURSORMZ: 132.05693
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H8O
INCHIKEY: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)/C=C/C=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
74.0151	319192	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02296	219907	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03078	283761	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03859	2096450	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04644	2417510	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.04165	213600
91.05426	155223	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
95.04917	421914	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
102.04643	856871	"Theoretical m/z 102.046401, Mass diff 0 (0.29 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
103.05422	4374351	"Theoretical m/z 103.054226, Mass diff 0 (0.05 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
104.06204	1183120	"Theoretical m/z 104.062051, Mass diff 0 (0.1 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
105.04474	177273
131.04913	13156546	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
132.05693	2373192	"Theoretical m/z 132.056962, Mass diff 0 (0.24 ppm), SMILES O=CC=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False"
133.06024	161844

NAME: Citral (Geranial)
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1268
PRECURSORMZ: 152.11948
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H16O
INCHIKEY: WTEVQBCEXWBHNA-JXMROGBWSA-N
INCHI: 
SMILES: CC(=CCCC(=CC=O)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 45
70.07774	22907	"Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *CC=C(C)C, Annotation [C5H10]+, Rule of HR False"
73.04683	18183
77.0386	146231	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.0339	76701
79.04166	781736
80.04497	106210
81.06988	384283	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.04131	104698
83.04914	868105	"Theoretical m/z 83.049144, Mass diff 0 (0.05 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O-H]+, Rule of HR True"
84.05699	527779	"Theoretical m/z 84.056969, Mass diff 0 (0.25 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True"
85.0648	58647	"Theoretical m/z 85.064794, Mass diff 0 (0.07 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O+H]+, Rule of HR True"
89.03861	10663	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05426	350990	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06206	63025	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06995	58685	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.07774	450576	"Theoretical m/z 94.077702, Mass diff 0 (0.41 ppm), SMILES *C(=CCCC(*)(*)C)C, Annotation [C7H14-4H]+, Rule of HR False"
95.04917	323876	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
96.0444	34260
97.06483	23061	"Theoretical m/z 97.064789, Mass diff 0 (0.42 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
98.07259	16502
103.05424	26470	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06992	73591	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07774	20220	"Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-4H]+, Rule of HR False"
107.08553	74783	"Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-3H]+, Rule of HR True"
108.09333	47734	"Theoretical m/z 108.093352, Mass diff 0 (0.2 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-2H]+, Rule of HR False"
109.06483	200756	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
109.10121	423712	"Theoretical m/z 109.101177, Mass diff 0 (0.3 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-H]+, Rule of HR True"
110.07262	101406	"Theoretical m/z 110.072615, Mass diff 0 (0.04 ppm), SMILES *C(*)CCC(=CC=O)C, Annotation [C7H12O-2H]+, Rule of HR False"
115.05421	39126	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06987	37851	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.08555	224629	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.08888	37559
121.10118	56239	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
122.09652	9432
123.11681	421680	"Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C=C(C)CCC=C(C)C, Annotation [C9H16-H]+, Rule of HR True"
124.11208	50388
132.09335	11128	"Theoretical m/z 132.0939, Mass diff 0 (0 ppm), Formula C10H12"
134.10899	21342	"Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
135.06247	16363
135.08041	12605	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
137.09608	667918	"Theoretical m/z 137.096088, Mass diff 0 (0.06 ppm), SMILES *C(=CCCC(=CC=O)C)C, Annotation [C9H14O-H]+, Rule of HR True"
138.09943	64412
147.06554	8853
152.11948	33100	"Theoretical m/z 152.119569, Mass diff 0 (0.58 ppm), SMILES O=CC=C(C)CCC=C(C)C, Annotation [C10H16O]+, Rule of HR False"
211.06044	13594

NAME: 1-Fluronaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1196.4
PRECURSORMZ: 146.0526
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H7F
INCHIKEY: CWLKTJOTWITYSI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C=CC=C2F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
74.01511	47356	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.0104	23523
83.04916	37229
87.02294	20812	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
94.04138	27135
98.01518	33085
99.02298	70039	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.0308	22621
120.03701	145741
125.03863	100087	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
126.04644	163768
144.03697	58222
145.04477	45990	"Theoretical m/z 145.045353, Mass diff 0 (0 ppm), Formula C10H6F"
146.0526	1698266	"Theoretical m/z 146.052628, Mass diff 0 (0.19 ppm), SMILES FC1=CC=CC=2C=CC=CC12, Annotation [C10H7F]+, Rule of HR False"
147.05591	185764
163.05527	19250
173.05096	52889

NAME: alpha-Hexylcinnamaldehyde
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1751.1
PRECURSORMZ: 207.03215
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H20O
INCHIKEY: GUUHFMWKWLOQMM-NTCAYCPXSA-N
INCHI: 
SMILES: CCCCCCC(=CC1=CC=CC=C1)C=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 47
70.0777	71050	"Theoretical m/z 70.077704, Mass diff 0 (0.06 ppm), SMILES *CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
71.08553	106164	"Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True"
75.02295	68626	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03075	69395	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03858	390154	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04644	325538	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
85.1012	65244	"Theoretical m/z 85.101177, Mass diff 0 (0.27 ppm), SMILES *CCCCCC, Annotation [C6H14-H]+, Rule of HR True"
89.0386	514925	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05424	3799280	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.05759	284144
95.04917	282870	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
102.04642	205836	"Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
103.05424	320742	"Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
104.06205	306758	"Theoretical m/z 104.062051, Mass diff 0 (0.01 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
105.06992	309477	"Theoretical m/z 105.069876, Mass diff 0 (0.42 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
109.10123	71760	"Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C=C(*)CCCCCC, Annotation [C8H16-3H]+, Rule of HR True"
111.08046	187832	"Theoretical m/z 111.08044, Mass diff 0 (0.18 ppm), SMILES *C=C(C=O)CCCC*, Annotation [C7H12O-H]+, Rule of HR True"
115.05423	6172663	"Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
116.06204	1313916	"Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False"
117.06983	3595885	"Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
118.07319	472458
124.08831	92323	"Theoretical m/z 124.088263, Mass diff 0 (0.38 ppm), SMILES *C=C(C=O)CCCCC*, Annotation [C8H14O-2H]+, Rule of HR False"
126.04643	70052
127.05421	163374	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06204	1131265	"Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False"
129.05774	93750
129.06984	6320722	"Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True"
130.07327	792934
131.08553	2114886	"Theoretical m/z 131.085529, Mass diff 0 (0.01 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True"
132.08888	238271
135.08054	78133	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
141.06984	1077844	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07764	263936
143.08553	208280	"Theoretical m/z 143.085519, Mass diff 0 (0.08 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
144.0569	106547
145.06474	2593633	"Theoretical m/z 145.064792, Mass diff 0 (0.36 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True"
146.06805	341520
153.06976	100850	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07752	68646
155.06029	658298
158.07253	353434
159.08031	328035	"Theoretical m/z 159.080448, Mass diff 0 (0.87 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True"
171.11671	221580	"Theoretical m/z 171.11683, Mass diff 0 (0.7 ppm), SMILES *C(=CC=1C=CC=CC1)CCCCC*, Annotation [C13H18-3H]+, Rule of HR True"
173.09599	659898	"Theoretical m/z 173.096088, Mass diff 0 (0.57 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True"
174.09932	130567
201.12727	1646743	"Theoretical m/z 201.127399, Mass diff 0 (0.64 ppm), SMILES *CCCCCC(C=O)=CC=1C=CC=CC1, Annotation [C14H18O-H]+, Rule of HR True"
202.1351	576546

NAME: Lilial
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1532
PRECURSORMZ: 204.15082
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H20O
INCHIKEY: SDQFDHOLCGWZPU-UHFFFAOYSA-N
INCHI: 
SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 38
78.03388	154349
79.04167	251479
89.0386	140983	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
91.05427	2118266	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
92.05762	286363
102.04646	68672	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05425	66944	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06208	140917	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06993	933007	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07327	87756
107.08556	85897	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
115.05425	1399935	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06207	452050	"Theoretical m/z 116.062054, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-4H]+, Rule of HR False"
117.06988	1950138	"Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-3H]+, Rule of HR True"
118.07324	206990
119.08554	1592499	"Theoretical m/z 119.085529, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-H]+, Rule of HR True"
120.08889	165889
128.06207	537574	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.0699	170276	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07776	1207836
131.08554	3760584	"Theoretical m/z 131.085519, Mass diff 0 (0.16 ppm), SMILES *CC1=CC=C(C=C1)C(*)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.09335	977824	"Theoretical m/z 132.093344, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
133.10117	390893	"Theoretical m/z 133.101169, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
134.10896	71281	"Theoretical m/z 134.108994, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14]+, Rule of HR False"
141.06981	83260	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
143.08551	192670	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
145.10117	530021	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.08041	659760	"Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)CC(C=O)C, Annotation [C10H12O-H]+, Rule of HR True"
147.11678	2353890	"Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES *CC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
148.08821	768461
149.09151	61470
155.06029	67088
159.11676	135077	"Theoretical m/z 159.11683, Mass diff 0 (0.44 ppm), SMILES *C(*)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C12H18-3H]+, Rule of HR True"
161.09602	343616	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
171.11678	110543	"Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15"
189.12727	5637073	"Theoretical m/z 189.127399, Mass diff 0 (0.68 ppm), SMILES *C(C=O)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C13H18O-H]+, Rule of HR True"
190.13058	767210
204.15082	284855	"Theoretical m/z 204.150864, Mass diff 0 (0.22 ppm), SMILES O=CC(C)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C14H20O]+, Rule of HR False"

NAME: alpha-Amylcinnamyl alcohol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1688.8
PRECURSORMZ: 204.151
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H20O
INCHIKEY: LIPHCKNQPJXUQF-KAMYIIQDSA-N
INCHI: 
SMILES: CCCCC/C(=C/C1=CC=CC=C1)/CO
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 40
71.08553	70350	"Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True"
77.03858	228470	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.03387	257695
79.04166	163273
80.04499	67551
81.0699	130664	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
89.0386	222501	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05425	2887012	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.06206	814564	"Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
93.06991	67443	"Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
95.08556	120275	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C=C(*)CCCCC, Annotation [C7H14-3H]+, Rule of HR True"
99.08048	49533	"Theoretical m/z 99.080444, Mass diff 0 (0.36 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
102.04644	92350	"Theoretical m/z 102.046401, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
103.05424	230299	"Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
104.06206	551840	"Theoretical m/z 104.062051, Mass diff 0 (0.09 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
105.06991	1202464	"Theoretical m/z 105.069876, Mass diff 0 (0.33 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
106.07325	42231
115.05423	3189826	"Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
116.05758	546671
117.06985	1273655	"Theoretical m/z 117.069873, Mass diff 0 (0.2 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
118.0732	135623
120.05696	57230	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
126.04642	36311
127.05423	71447	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06204	1185568	"Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-4H]+, Rule of HR False"
129.06984	1975377	"Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-3H]+, Rule of HR True"
130.07771	1343488
131.08551	388971	"Theoretical m/z 131.085529, Mass diff 0 (0.14 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-H]+, Rule of HR True"
132.08893	48002
133.06477	1848389	"Theoretical m/z 133.064792, Mass diff 0 (0.17 ppm), SMILES *C(=CC=1C=CC=CC1)CO, Annotation [C9H10O-H]+, Rule of HR True"
134.06813	197781
141.06985	117523	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07768	55761
143.08551	176709	"Theoretical m/z 143.085519, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
145.06473	217930	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
147.0804	60723	"Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES *CC(=CC=1C=CC=CC1)CO, Annotation [C10H12O-H]+, Rule of HR True"
148.08818	144763
149.0448	41347
155.06029	85761
201.12726	43998	"Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O"

NAME: Eugenol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1355.6
PRECURSORMZ: 164.08314
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H12O2
INCHIKEY: RRAFCDWBNXTKKO-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=C(C=CC(=C1)CC=C)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 45
73.04684	104731
74.01512	83170	"Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
77.03862	1711648	"Theoretical m/z 77.038578, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
78.0339	666443
79.04168	851778
80.04501	69470
81.06992	144722	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
89.03862	225808	"Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True"
91.05427	2506040	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True"
92.05762	116217
93.06995	519764	"Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8+H]+, Rule of HR True"
94.04137	574987	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04918	365796	"Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
102.04644	235889	"Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
103.05425	2910824	"Theoretical m/z 103.054223, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
104.06207	1594840	"Theoretical m/z 104.062048, Mass diff 0 (0.21 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
105.06992	1088335	"Theoretical m/z 105.069873, Mass diff 0 (0.44 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
106.07324	80955
107.04917	358282	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
109.06486	79400	"Theoretical m/z 109.064794, Mass diff 0 (0.6 ppm), SMILES *C1=CC(=CC=C1O)C*, Annotation [C7H8O+H]+, Rule of HR True"
115.05427	364915	"Theoretical m/z 115.054223, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
117.06991	68239	"Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
119.04916	147697	"Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True"
121.0648	1762113	"Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True"
122.03623	737520	"Theoretical m/z 122.036231, Mass diff 0 (0 ppm), SMILES *C1=CC=C(O)C(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
123.03961	69167
131.04918	2837033	"Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
132.05699	1599668	"Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
133.06479	1647019	"Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
134.06818	159461
135.04404	150539	"Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *OC1=CC(=CC=C1O)CC(*)*, Annotation [C8H10O2-3H]+, Rule of HR True"
137.05971	1138465	"Theoretical m/z 137.059711, Mass diff 0 (0.01 ppm), SMILES *CC1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True"
138.06299	100032
147.08041	450573	"Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True"
149.05968	2542464	"Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES *OC1=CC(=CC=C1O)CC=C, Annotation [C9H10O2-H]+, Rule of HR True"
150.063	204780
163.07529	188031	"Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
164.08314	6569096	"Theoretical m/z 164.083176, Mass diff 0 (0.22 ppm), SMILES OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2]+, Rule of HR False"
165.08649	579423
209.01157	67793
281.05102	109921
285.00967	82918
324.98636	73434
355.06976	123911
357.06644	95245

NAME: Isoeugenol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1452.1
PRECURSORMZ: 164.08308
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H12O2
INCHIKEY: BJIOGJUNALELMI-ONEGZZNKSA-N
INCHI: 
SMILES: CC=CC1=CC(=C(C=C1)O)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 43
75.02295	139431	"Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
76.01818	37425
77.03858	475441	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
79.04166	404963
81.06994	55579	"Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
85.00729	80657	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10113	42873	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.01516	34483	"Theoretical m/z 86.0151, Mass diff 0 (0.69 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-6H]+, Rule of HR False"
89.03856	63996	"Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
91.05426	731806	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-H]+, Rule of HR True"
92.05756	72370
93.06995	162557	"Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8+H]+, Rule of HR True"
95.0492	90439	"Theoretical m/z 95.049141, Mass diff 0 (0.62 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
96.04438	205558
97.04773	24818
98.09651	84936
103.04166	865621
104.04948	342171
105.04475	271049
106.02885	67166
107.04922	103264	"Theoretical m/z 107.049141, Mass diff 0 (0.74 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05423	106379	"Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=CC)C=C1*, Annotation [C9H10-3H]+, Rule of HR True"
119.04916	148823	"Theoretical m/z 119.049144, Mass diff 0 (0.13 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O-H]+, Rule of HR True"
121.06475	421796	"Theoretical m/z 121.064794, Mass diff 0 (0.37 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O+H]+, Rule of HR True"
122.06818	35870
131.04913	755331	"Theoretical m/z 131.049142, Mass diff 0 (0.09 ppm), SMILES *C=CC1=CC=C(*)C(OC)=C1, Annotation [C9H10O-3H]+, Rule of HR True"
132.05692	267118	"Theoretical m/z 132.056967, Mass diff 0 (0.36 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-2H]+, Rule of HR False"
133.06476	426164	"Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-H]+, Rule of HR True"
137.05978	117986	"Theoretical m/z 137.059711, Mass diff 0 (0.5 ppm), SMILES *C(*)C1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True"
146.05998	196203
147.05524	150795
149.05971	591194	"Theoretical m/z 149.059711, Mass diff 0 (0.01 ppm), SMILES *C=CC1=CC=C(O)C(OC)=C1, Annotation [C9H10O2-H]+, Rule of HR True"
150.06313	28905
155.06027	237477
159.05524	68597
160.06296	145563
163.07529	141083	"Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
164.08308	2337211	"Theoretical m/z 164.083176, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=CC)C=C1OC, Annotation [C10H12O2]+, Rule of HR False"
165.08644	207798
171.05521	84162
184.08798	25253
207.03244	29511
225.04286	40788

NAME: 4-Methoxybenzyl alcohol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1285.7
PRECURSORMZ: 138.06746
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H10O2
INCHIKEY: MSHFRERJPWKJFX-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=CC=C(C=C1)CO
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
74.01508	92951	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
77.03858	2774913	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
78.03387	794728
79.04164	1427235
80.04496	107511
85.06479	227982	"Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
89.03858	391206	"Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
91.05424	1328456	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
92.02566	426879	"Theoretical m/z 92.025664, Mass diff 0 (0.04 ppm), SMILES *OC1=CC=C(*)C=C1, Annotation [C6H6O-2H]+, Rule of HR False"
94.04132	3840171	"Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04913	853517	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
105.03351	1578123	"Theoretical m/z 105.033494, Mass diff 0 (0.15 ppm), SMILES *OC1=CC=C(C=C1)C*, Annotation [C7H8O-3H]+, Rule of HR True"
106.04132	624961	"Theoretical m/z 106.041319, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O-2H]+, Rule of HR False"
107.04914	1278412	"Theoretical m/z 107.049141, Mass diff 0 (-0.01 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05249	118930
109.06479	8142086	"Theoretical m/z 109.064794, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O+H]+, Rule of HR True"
110.06814	647871
121.06476	3152403	"Theoretical m/z 121.064792, Mass diff 0 (0.27 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True"
122.06811	335126
123.044	369789	"Theoretical m/z 123.044056, Mass diff 0 (0.45 ppm), SMILES *OC1=CC=C(C=C1)CO, Annotation [C7H8O2-H]+, Rule of HR True"
135.04401	795817	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
136.05186	191014	"Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2"
137.05966	3625137	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
138.06746	3606238	"Theoretical m/z 138.067536, Mass diff 0 (0.55 ppm), SMILES OCC1=CC=C(OC)C=C1, Annotation [C8H10O2]+, Rule of HR False"
139.07082	334375

NAME: Methyleugenol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1398.8
PRECURSORMZ: 178.09866
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H14O2
INCHIKEY: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=C(C=C(C=C1)CC=C)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 44
77.03857	3248478	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04642	1250218	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.04165	2942231
80.04499	207903
89.03859	1133909	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04646	448141	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05424	10097310	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05759	1154565
93.06988	202868	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04134	189141	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04916	696896	"Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
102.04642	565541	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05422	6558848	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.05757	957870
105.0699	2086694	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.04131	317183	"Theoretical m/z 106.041319, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(*)C(OC)=C1, Annotation [C7H8O-2H]+, Rule of HR False"
107.04913	9143905	"Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05248	929785
115.05421	3883176	"Theoretical m/z 115.054223, Mass diff 0 (0.12 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
116.05757	710846
117.06984	1085768	"Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
118.04122	283361	"Theoretical m/z 118.041317, Mass diff 0 (0.82 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-4H]+, Rule of HR False"
119.04913	1131142	"Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True"
120.05695	665240	"Theoretical m/z 120.056967, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-2H]+, Rule of HR False"
121.06474	767745	"Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True"
131.04915	1712245	"Theoretical m/z 131.049142, Mass diff 0 (0.06 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
132.05695	692877	"Theoretical m/z 132.056967, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
133.06476	411395	"Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
135.0804	3075233	"Theoretical m/z 135.080442, Mass diff 0 (0.31 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O+H]+, Rule of HR True"
136.08374	474723
145.06471	505599	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.07256	630792	"Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-2H]+, Rule of HR False"
147.08034	9804147	"Theoretical m/z 147.080448, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True"
148.08368	1062419
149.05962	802328	"Theoretical m/z 149.059711, Mass diff 0 (0.61 ppm), SMILES *OC1=CC=C(C=C1O*)CC=C, Annotation [C9H10O2-H]+, Rule of HR True"
151.07524	2029293	"Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True"
152.07861	274838
161.05962	197516	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
162.06741	191019	"Theoretical m/z 162.067526, Mass diff 0 (0.72 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-2H]+, Rule of HR False"
163.07523	7098975	"Theoretical m/z 163.075351, Mass diff 0 (0.74 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-H]+, Rule of HR True"
164.07864	786647
177.09088	450781	"Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2"
178.09866	17681958	"Theoretical m/z 178.098832, Mass diff 0 (0.97 ppm), SMILES O(C1=CC=C(C=C1OC)CC=C)C, Annotation [C11H14O2]+, Rule of HR False"
179.10199	2013476

NAME: Cinnamyl alcohol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1309.5
PRECURSORMZ: 134.07257
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10O
INCHIKEY: OOCCDEMITAIZTP-QPJJXVBHSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)/C=C/CO
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 29
74.0151	184973	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.01038	156293
76.03077	230397	"Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03859	1958489	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04644	2513248	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.04165	2104406
80.04497	143106
86.01511	84632	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02297	94677	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03858	722835	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04646	116462	"Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
91.05424	6621026	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.06203	8250774	"Theoretical m/z 92.062051, Mass diff 0 (0.22 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
93.06543	611489
95.04916	321075	"Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
102.04642	468705	"Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
103.05423	1702405	"Theoretical m/z 103.054226, Mass diff 0 (0.04 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
104.05756	242368
105.06989	2165852	"Theoretical m/z 105.069876, Mass diff 0 (0.14 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
106.06513	532054
107.07295	214884
115.05421	3932489	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06203	1235671	"Theoretical m/z 116.062048, Mass diff 0 (0.16 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-2H]+, Rule of HR False"
117.06984	373837	"Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
131.04913	600050	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
132.0569	114052	"Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
133.06477	1030751	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
134.07257	1076250	"Theoretical m/z 134.072617, Mass diff 0 (0.35 ppm), SMILES OCC=CC=1C=CC=CC1, Annotation [C9H10O]+, Rule of HR False"
135.0759	89327

NAME: Benzyl alcohol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1033.2
PRECURSORMZ: 108.05694
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H8O
INCHIKEY: WVDDGKGOMKODPV-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)CO
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
74.01513	403741	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
77.03861	9700787	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.03391	2074195
79.0417	22872312
80.04494	1820032
81.06986	331267	"Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
83.04913	297664	"Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
89.03859	1893936	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04645	1216224	"Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
91.05425	2312596	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
95.04917	1023117	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
97.06483	2255963	"Theoretical m/z 97.06534, Mass diff 0 (0 ppm), Formula C6H9O"
105.03353	670001	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
107.04915	6650090	"Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05694	6671440	"Theoretical m/z 108.056969, Mass diff 0 (0.27 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O]+, Rule of HR False"
109.06034	534567
111.08044	645194


NAME: Estragole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1202.2
PRECURSORMZ: 148.08815
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H12O
INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=CC=C(C=C1)CC=C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 29
74.01513	433532	"Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
76.03078	483924	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.0386	8365457	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04646	4692553	"Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
79.04168	3352284
89.03861	2459164	"Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
90.04645	560604	"Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
91.05427	18015294	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
92.05762	1599755
102.04646	1172900	"Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
103.05427	6749555	"Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
104.06206	1355521	"Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
105.06993	9782420	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
106.07327	970145
107.04917	615623	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05426	16783564	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06207	5539473	"Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False"
117.06987	19592694	"Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True"
118.07322	2317303
119.08556	2206892	"Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True"
121.06479	12931898	"Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True"
122.06815	995290
131.04919	2400102	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
132.05699	1659959	"Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
133.06482	5294918	"Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
134.06818	536167
147.08041	34163156	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
148.08815	30406186	"Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"
149.09154	3059958

NAME: Benzyl benzoate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1776.6
PRECURSORMZ: 212.08305
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H12O2
INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 20
77.03856	10000285	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04195	938126
79.04164	2090052
89.03857	2938165	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04644	1635453	"Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
91.05422	16525084	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.05756	922203
95.04915	419370	"Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
105.03348	32539244	"Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
106.0368	2441540
107.04908	758367	"Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
152.06194	609541
165.06976	1762550	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07762	724468	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.08539	6933510	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.08878	1500957
193.06464	407508	"Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O"
194.07245	13609259	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
195.07578	1930031
212.08305	2081700	"Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"

NAME: Benzyl cinnamate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2110.2
PRECURSORMZ: 238.0988
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H14O2
INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 36
74.0151	147036	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02296	167708	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03078	297841	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
77.03857	2943062	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
78.04642	562842	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
79.04166	827043
89.03859	983624	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04647	350018	"Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
91.05424	10131678	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.05758	839010
95.04915	431995	"Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
102.04642	1041195	"Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
103.05421	6881438	"Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
104.06203	1560308	"Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
105.0335	515675	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
107.04915	170712	"Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05421	4029798	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06204	904284	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
131.04913	9143830	"Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True"
132.05247	997663
147.04399	743450	"Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True"
160.05183	169554	"Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False"
165.06979	356040	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
178.07758	2609704	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08543	931411	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.08878	119307
191.0854	1697811	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
192.09318	11527729
193.09659	1621159
193.10103	6871272	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
194.10431	950942
203.08542	140059	"Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11"
219.08034	688993	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
220.08832	759191
221.09137	139322
238.0988	312402	"Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"

NAME: Benzyl salicylate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1882.4
PRECURSORMZ: 228.07799
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H12O3
INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
77.03857	431016	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.04166	501621
89.03862	913237	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05424	42685428	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
92.0575	3918150
121.02838	991416	"Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True"
210.06744	947880	"Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False"
228.07799	1116280	"Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"

NAME: Camphor
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1156.5
PRECURSORMZ: 152.11949
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H16O
INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(C2CCC1(C(=O)C2)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
77.0386	1926555	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.03387	466982
79.04166	5408103
80.06204	3028398	"Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False"
81.06988	15651765	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07323	1458468
83.08552	1332498	"Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True"
91.05426	3096632	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05765	318273
93.06992	9042472	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
94.07329	766166
95.08552	31268822	"Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
96.08886	2387253
105.06988	323777	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08556	350302	"Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
108.09333	14261850	"Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
109.10117	6993814	"Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
110.10899	1180636
137.09607	1382040	"Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True"
152.11949	2934847	"Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"
153.12285	328381

NAME: Eucalyptol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1037.8
PRECURSORMZ: 154.13515
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H18O
INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(C2CCC(O1)(CC2)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 33
70.07324	365567
71.04917	1280764	"Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O"
77.03862	1679679	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.04168	5654658
80.04501	735426
81.0699	8028437	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07326	383786
83.08554	1555164	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09339	3649017	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
91.05428	2422047	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06207	452486	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06993	14282294	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.07328	1776853
95.08556	2588909	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True"
96.09336	2115295	"Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False"
97.06484	181761	"Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
105.06992	293375	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07774	213256	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
107.08556	1504362	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.09336	4438212	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
109.09676	621510
110.07263	259139	"Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False"
111.08046	5753359	"Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True"
112.08381	354631
121.10119	1493782	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
125.09611	4671456	"Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True"
126.09946	437970
136.1247	1488295
137.12805	154333
139.11172	11739227	"Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True"
140.11508	1226432
154.13515	1779026	"Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"
155.13838	186376

NAME: Coumarin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1446.8
PRECURSORMZ: 146.03621
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H6O2
INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
74.01514	418610	"Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False"
86.01514	465083	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
89.0386	15246661	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
90.04643	10795154	"Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False"
91.0498	770538
92.0257	437894	"Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False"
118.04131	31307230	"Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False"
119.04467	2651082
146.03621	18322200	"Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"
147.03954	1831139

NAME: Limonene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1032.9
PRECURSORMZ: 136.1247
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H16
INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CCC(CC1)C(=C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 24
77.03864	8246790	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.03393	1764476
79.0417	18816324
80.04501	3673388
81.06992	2135769	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.04918	311014
89.03862	295801	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.0543	17995308	"Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True"
92.06211	10077935	"Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False"
93.06995	25567012	"Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True"
94.07774	13565374	"Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False"
95.08557	3666852	"Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True"
97.06487	2255899
103.0543	713222	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06997	3084284	"Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True"
106.07778	541803	"Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False"
107.08558	5924092	"Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True"
108.09338	1115256	"Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False"
111.0805	678866
115.05427	507842	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.08559	537875	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.10121	6260196	"Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True"
122.10454	589702
136.1247	710005	"Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"

NAME: Isomethyl-alpha-ionone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1479.9
PRECURSORMZ: 206.1664
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H22O
INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N
INCHI: 
SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 32
77.03857	3850046	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.03384	729946
79.05421	8470674	"Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True"
81.06988	868735	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05421	19043572	"Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True"
92.05756	1536483
93.06989	3205402	"Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True"
95.04913	1839285	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
103.0542	810065	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06989	8443182	"Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True"
106.0777	2014082	"Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False"
107.08549	30161004	"Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True"
108.08884	2350779
109.06477	2749734	"Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True"
115.05418	1704676	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06982	1817285	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.0855	1911833	"Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True"
121.10114	1447780	"Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True"
122.07256	721029	"Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False"
123.08036	8940262	"Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True"
131.08553	618276	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
133.10115	785071	"Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True"
134.10899	906243	"Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False"
135.08035	59527064	"Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True"
136.08371	4431570
145.10101	598275	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
149.09598	2037649	"Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True"
150.10378	11015068
151.10713	1217273
163.14796	1078953	"Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True"
191.14285	5548008	"Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"
206.1664	989715	"Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"

NAME: delta-Iraldeine
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1500.3
PRECURSORMZ: 205.15871
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H22O
INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N
INCHI: 
SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 31
77.03864	123835	"Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True"
79.04169	106416
91.0543	364610	"Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True"
93.06995	126107	"Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True"
95.08556	143747	"Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True"
105.06995	286002	"Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True"
107.08557	148811	"Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True"
109.06485	99709	"Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True"
115.05428	93536	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06991	80321	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.08557	115312	"Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True"
121.06481	173327	"Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True"
123.08044	176860	"Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True"
128.0495	42038
131.0856	89075	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
133.10123	77309	"Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True"
135.08048	193165	"Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True"
136.08829	172110	"Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False"
137.09613	46582	"Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True"
145.10117	50225	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.11678	44906	"Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True"
149.09608	272842	"Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True"
150.10384	53626
161.0961	207088	"Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True"
163.11172	109517	"Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True"
173.1324	66078	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
175.11171	119212	"Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True"
176.11955	472533	"Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False"
177.12292	67456
191.14296	4151788	"Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"
192.14627	540478

NAME: Safrole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1296
PRECURSORMZ: 162.06741
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H10O2
INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
INCHI: 
SMILES: C=CCC1=CC2=C(C=C1)OCO2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 28
74.01514	526102	"Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02299	308879	"Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
76.0308	989723	"Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.0386	9158841	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04645	8154514	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
89.0386	903145	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True"
91.05428	2724468	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True"
92.05759	409742
95.04919	934322	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
102.04645	2343094	"Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
103.05426	14206886	"Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
104.06206	14034967	"Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
105.06993	3057557	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
106.04137	358306	"Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False"
115.05426	1486698	"Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
116.06204	295222	"Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False"
117.06986	283841	"Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
119.04919	735005	"Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True"
122.06817	322976
131.04918	20943296	"Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
132.05696	11329593	"Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
133.06035	1845920
134.03615	433967	"Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False"
135.04404	9596707	"Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True"
136.04739	664289
161.05968	9970785	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
162.06741	28190808	"Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"
163.07077	3067274

NAME: Cashmeran
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1493.7
PRECURSORMZ: 206.16634
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H22O
INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N
INCHI: 
SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 65
70.07769	170150	"Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
77.03856	1814540	"Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
78.04641	413217	"Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False"
79.05422	2463108	"Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True"
80.05756	249871
81.06988	663347	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.08551	238097	"Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True"
84.09337	225824	"Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False"
85.10115	161900	"Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True"
91.05421	7705850	"Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
92.06203	1968605	"Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False"
93.06989	2507284	"Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True"
94.04132	326314	"Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04913	199492	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08551	937654	"Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
103.05418	669563	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06202	179308	"Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False"
105.06986	3613553	"Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True"
106.0732	378333
107.08548	6483648	"Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True"
108.08884	651942
109.10114	393313	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True"
115.05418	1158181	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06197	294714	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06979	1187358	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07759	164341
119.08548	3174180	"Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True"
120.08889	528152
121.06472	409900	"Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True"
121.10109	6190964	"Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True"
122.10445	722073
123.11676	721114	"Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True"
128.06195	428537	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06979	475669	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.08548	1541663	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.08893	221793
133.1011	2382331	"Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True"
134.1044	390642
135.08037	4377674	"Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True"
136.0881	605487	"Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False"
143.08545	340766	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
145.10106	1379968	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
146.10443	204896
147.08032	610711	"Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True"
147.11671	1546571	"Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True"
148.12001	258105
149.09595	2865356	"Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True"
150.09921	564037
158.10886	369370	"Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14"
159.11668	452141	"Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
161.09596	778786	"Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True"
163.11159	11112222	"Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True"
164.11935	2366166
165.06966	168622	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
173.13232	3378604	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
174.13567	474777
175.11157	288224	"Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True"
176.11932	621004	"Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False"
177.12717	1444692	"Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True"
178.13046	248007
188.15579	251143	"Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20"
191.14282	15899966	"Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True"
192.14613	2258648
206.16634	8855552	"Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"
207.16969	1397502

NAME: Celestolide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1696.1
PRECURSORMZ: 244.181
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H24O
INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N
INCHI: 
SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 42
77.03825	487857	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
89.0382	408829	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
92.04346	2593039
93.05132	721312
105.06944	463424	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
115.0537	2575111	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.06147	573321	"Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8"
117.06932	422612	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
127.05358	424168	"Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7"
128.06143	4033858	"Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
129.06923	2929392	"Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
130.0771	715921
131.08493	4207516	"Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.08827	369849
139.05356	404717	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
141.06921	2785824	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
142.07701	941978
143.08485	1608290	"Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True"
145.10048	1209648	"Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True"
152.06128	963460
153.06911	1078484	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
154.07686	546139
155.08473	1824512	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
156.09254	1000989
157.10036	733773
159.11603	558837
165.06906	672748	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
169.10028	444928	"Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13"
171.11597	1266821	"Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True"
173.09522	14969032
174.09854	1937450
183.07951	456970	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
185.09515	1292289
186.09839	403025
187.14717	1664976
188.1185	500689
201.12636	703110
229.15759	32605792	"Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True"
230.16087	5736290
231.16425	465113
244.181	14749756	"Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"
245.1843	2726308

NAME: Phantolide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1737.4
PRECURSORMZ: 244.18102
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H24O
INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N
INCHI: 
SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 40
77.03824	493780	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
85.1008	485174	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
105.06943	427565	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
115.05372	2553329	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.05708	461186
117.06934	467016	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
128.06145	3449773	"Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
129.06924	2017716	"Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
130.07712	442873
131.08496	2028725	"Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
141.0692	4002902	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
142.07703	2241288
143.08487	1778939	"Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11"
145.10046	4907542	"Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
146.10382	537103
152.06128	1044922
153.06911	1659380	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
154.0769	746722
155.08473	2249678	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
156.09254	2443185
157.10037	1574717
159.11601	942428
165.06908	507713	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
169.10034	646589	"Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13"
170.10811	1173260
171.11592	2856790
172.11928	467540
173.09523	2638499	"Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True"
183.07959	466453	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
185.13156	2708116	"Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True"
186.13939	1443984
187.14716	7484051
188.1505	1086975
199.1107	577317
213.12642	599437	"Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True"
229.15759	41551280	"Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True"
230.16087	7240607
231.16425	575325
244.18102	5408562	"Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"
245.18433	1000284

NAME: Tonalide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1845.3
PRECURSORMZ: 258.19778
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H26O
INCHIKEY: DNRJTBAOUJJKDY-UHFFFAOYSA-N
INCHI: 
SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 46
77.03857	420414	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
85.10118	395621	"Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-H]+, Rule of HR True"
91.05425	4918840	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.06206	1582310	"Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False"
105.06989	482246	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
115.05421	2090638	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06201	372945	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06985	496619	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
128.062	2960069	"Theoretical m/z 128.062044, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-6H]+, Rule of HR False"
129.06982	1888530	"Theoretical m/z 129.069869, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-5H]+, Rule of HR True"
130.07764	360786
131.08551	1065711	"Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
141.06981	2796885	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07768	2355920
143.0855	1704029	"Theoretical m/z 143.085525, Mass diff 0 (0.17 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True"
144.09329	469187	"Theoretical m/z 144.09335, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-4H]+, Rule of HR False"
145.1011	5173900	"Theoretical m/z 145.101175, Mass diff 0 (0.51 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-3H]+, Rule of HR True"
146.10443	624470
152.06195	925009
153.06978	1559379	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07758	738617
155.0854	1835349	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.09325	1367710
157.10107	2631013	"Theoretical m/z 157.10118, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-5H]+, Rule of HR True"
158.10445	525997
165.06979	611515	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
169.10107	781066	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.10881	840750
171.11667	1310172	"Theoretical m/z 171.11682, Mass diff 0 (0.88 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-5H]+, Rule of HR True"
173.13232	941903	"Theoretical m/z 173.13247, Mass diff 0 (0.87 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-3H]+, Rule of HR True"
183.08034	482416	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
184.12456	571992
185.09599	1303186	"Theoretical m/z 185.096099, Mass diff 0 (0.59 ppm), SMILES O=CC1=CC=C(C=C1C)C(C)(C)CC, Annotation [C13H18O-5H]+, Rule of HR True"
187.1116	11073620	"Theoretical m/z 187.111749, Mass diff 0 (0.8 ppm), SMILES O=C(C1=CC(=CC=C1C)C(C)(C)C)C, Annotation [C13H18O-3H]+, Rule of HR True"
188.11493	1494678
199.14801	1287120	"Theoretical m/z 199.148126, Mass diff 0 (0.58 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C15H22-3H]+, Rule of HR True"
200.15587	455126
201.12726	4964368	"Theoretical m/z 201.127389, Mass diff 0 (0.64 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)(C)CC)C, Annotation [C14H20O-3H]+, Rule of HR True"
202.13057	763652
213.12732	411656	"Theoretical m/z 213.127395, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC(=C(C=C1C)C(C)C)C(C)(C)C, Annotation [C15H22O-5H]+, Rule of HR True"
227.14296	466864	"Theoretical m/z 227.143045, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C16H22O-3H]+, Rule of HR True"
243.17429	34874372	"Theoretical m/z 243.174335, Mass diff 0 (0.19 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C, Annotation [C17H24O-H]+, Rule of HR True"
244.17755	6246278
245.18097	483762
258.19778	5737726	"Theoretical m/z 258.197816, Mass diff 0 (0.14 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C)C, Annotation [C18H26O]+, Rule of HR False"
259.20117	1113655

NAME: Traseolide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1831
PRECURSORMZ: 217.14879
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H26O
INCHIKEY: IMRYETFJNLKUHK-UHFFFAOYSA-N
INCHI: 
SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
115.05371	2203380	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
128.06145	3045262	"Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
129.06924	2520206	"Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
131.08495	2125707	"Theoretical m/z 131.085519, Mass diff 0.001 (4.34 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
139.0536	296342	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
141.0692	3492021	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
142.07704	275760
145.10049	909814	"Theoretical m/z 145.101175, Mass diff 0.001 (4.72 ppm), SMILES C=1C=C(C=CC=1C)CC(C)C, Annotation [C11H16-3H]+, Rule of HR True"
159.11604	964889	"Theoretical m/z 159.11683, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-3H]+, Rule of HR True"
171.11592	5078112
172.11926	1077045
173.13158	4524123
174.13495	658014
185.13153	2645276
215.142	17007714	"Theoretical m/z 215.143039, Mass diff 0.001 (4.83 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2)C, Annotation [C15H20O-H]+, Rule of HR True"
216.14529	2692957
217.14879	184345

NAME: Galaxolide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1830.6
PRECURSORMZ: 258.19662
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H26O
INCHIKEY: ONKNPOPIGWHAQC-UHFFFAOYSA-N
INCHI: 
SMILES: CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 59
76.03041	290565	"Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03823	396371	"Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
84.09302	248218	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.10081	266053	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
89.03819	493604	"Theoretical m/z 89.038575, Mass diff 0 (4.33 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
105.06942	312306	"Theoretical m/z 105.069873, Mass diff 0 (4.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
115.0537	2115083	"Theoretical m/z 115.054229, Mass diff 0.001 (4.6 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
116.05705	390843
117.0693	349352	"Theoretical m/z 117.069879, Mass diff 0.001 (4.94 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
128.06143	2988800	"Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
129.06924	2445327	"Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
130.07269	396084
131.08493	731799	"Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
139.05356	298525	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
141.06918	3364245	"Theoretical m/z 141.069875, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-7H]+, Rule of HR True"
142.07701	2469096
143.08482	2934842	"Theoretical m/z 143.085525, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-5H]+, Rule of HR True"
144.08821	418408
145.10046	878443	"Theoretical m/z 145.101175, Mass diff 0.001 (4.93 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
152.06126	1051185
153.06906	1985514	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
154.07687	1018495
155.08472	2324340
156.09256	1761996
157.10034	3207379
158.10374	562953
159.116	931186
165.06906	1250721	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
166.07684	448621	"Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10"
167.08466	929497	"Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11"
168.09241	757716
169.10028	1900262
170.10815	1219884
171.11592	4946132
172.11929	1033323
173.13158	952902
181.10024	319981	"Theoretical m/z 181.101725, Mass diff 0.001 (0 ppm), Formula C14H13"
182.10808	259126
183.11592	1778630	"Theoretical m/z 183.11682, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)C(C)C2(C)C, Annotation [C14H20-5H]+, Rule of HR True"
184.12373	852251
185.1315	2521546
186.1394	673912
187.11075	1394223
188.11862	632415
197.13152	648804	"Theoretical m/z 197.132476, Mass diff 0.001 (4.85 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C15H22-5H]+, Rule of HR True"
198.13925	1067441
199.11075	764738	"Theoretical m/z 199.111739, Mass diff 0.001 (4.97 ppm), SMILES O2CC1=CC(=CC=C1CC2)C(C)(C)CC, Annotation [C14H20O-5H]+, Rule of HR True"
201.12636	1092152
213.16272	9485570	"Theoretical m/z 213.163773, Mass diff -0.001 (-4.94 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
214.16602	2064280
225.16266	484718	"Theoretical m/z 225.163772, Mass diff 0.001 (4.94 ppm), SMILES C1=C(C(=CC2=C1C(C)(C)C(C)C2(C)C)CC)C, Annotation [C17H26-5H]+, Rule of HR True"
227.14186	443196
228.1862	630448
243.17317	24290150	"Theoretical m/z 243.174335, Mass diff 0.001 (4.79 ppm), SMILES O2CC1=CC3=C(C=C1CC2)C(C)(C)C(C)C3(C)C, Annotation [C17H24O-H]+, Rule of HR True"
244.17647	4434435
245.17976	412224
257.18899	284730	"Theoretical m/z 257.190002, Mass diff -0.001 (-3.94 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True"
258.19662	4498180	"Theoretical m/z 258.197816, Mass diff 0.001 (4.63 ppm), SMILES O2CC1=CC3=C(C=C1C(C)C2)C(C)(C)C(C)C3(C)C, Annotation [C18H26O]+, Rule of HR False"
259.19992	886333

NAME: Aldrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1940.1
PRECURSORMZ: 332.89548
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H8Cl6
INCHIKEY: QBYJBZPUGVGKQQ-SJJAEHHWSA-N
INCHI: 
SMILES: C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 166
70.07742	177641
71.08522	171676
74.01479	85058	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02262	203477	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03825	454328	"Theoretical m/z 77.038579, Mass diff 0 (4.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-7H]+, Rule of HR True"
78.04609	82270	"Theoretical m/z 78.046404, Mass diff 0 (4.02 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
79.05389	1332865	"Theoretical m/z 79.054229, Mass diff 0 (4.29 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
80.05723	90682
81.9232	75395
82.94463	100370	"Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97584	97805
84.09302	240250
84.98364	124825	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.00697	200685	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.06445	134033
85.1008	353565
86.0147	160581	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02259	84084	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03818	106654	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
92.00302	82717
93.0109	373415
94.04094	92913
95.97574	97011
96.98356	212496	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.0147	240233
99.02252	204843	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
99.11642	91227
100.00705	117671
101.01484	1145507	"Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
102.004	80407
102.04603	170496	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.01187	398164
106.94453	205811	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.97568	131130
108.94158	262666
108.98352	123286	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.99133	416902
110.49297	86543
110.9898	310917
113.01474	202503	"Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl"
114.97176	128477
115.05373	168487	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.90546	118881	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
118.90254	150427
119.97556	116175
120.98336	184345	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
123.02232	112677	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
125.01475	158685	"Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
126.04579	108477
126.97172	127178
127.97025	89063
129.93668	81764
130.9444	117497	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.93361	122411
132.94145	165322
134.97574	68735	"Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
136.97267	75498
140.90526	208667	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
142.9024	264294
144.94141	152810
146.99881	98781	"Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
149.0226	137127
150.04568	351892
151.05341	188058	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.06128	328214
156.9597	102041	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
158.95673	98532
160.00662	120409
164.90518	73688	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.90225	152951
168.9178	88418
180.95978	84634	"Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
182.97549	135860	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
184.00647	117981
184.97255	118804	"Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
186.02212	864875
187.02991	258207	"Theoretical m/z 187.031453, Mass diff 0.001 (0 ppm), Formula C12H8Cl"
188.0191	286420
189.02702	68073
190.92067	741218	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
191.92392	78734
192.91771	767828	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
193.96761	179595
194.91473	297216
195.96464	140189
200.88158	125181
202.87868	183411
204.8756	93896
205.92554	73194
206.97519	127597	"Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
208.92386	96879
209.01076	148465
213.88946	410739
215.88652	550180
216.93628	523654	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
217.88364	333074
217.93962	73703
218.93335	450634	"Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
219.98303	1206975
220.93048	146093
220.99112	770361	"Theoretical m/z 220.992481, Mass diff 0.001 (0 ppm), Formula C12H7Cl2"
221.9801	960035
222.98819	529350
223.97717	240980
224.88164	115385	"Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
224.98498	90942
225.88951	208048
226.89729	545647	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
227.88648	272590
228.89436	582051
229.88361	169820
229.94408	374911
230.89143	274213
231.9411	216771
233.93843	66312
234.84258	283794	"Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
236.83964	448307
238.83667	298111
240.834	94780
242.95148	76664	"Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
247.85039	409588
248.85869	168967
249.84744	681279
250.85564	485652
251.84439	472079
252.8942	432262
253.84154	144277
254.89146	199070
254.95183	1697762	"Theoretical m/z 254.953508, Mass diff 0.001 (0 ppm), Formula C12H6Cl3"
255.96024	890171
256.94888	1679928
257.95718	855043
258.94598	659103
259.95432	263760
260.85821	4068463	"Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
260.96179	94404
261.8613	333687
262.85522	6608206	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
263.85828	618644
264.85223	4209659
264.91296	137618	"Theoretical m/z 264.914536, Mass diff 0.001 (0 ppm), Formula C10H5Cl4"
265.85513	471082
266.8493	1346223
266.91003	184949	"Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5"
267.85226	171243
268.8464	291628
268.90683	84589
290.92831	1584173	"Theoretical m/z 290.929651, Mass diff 0.001 (4.61 ppm), SMILES C1=CC2CC1C4C2C3(C(=C(C4(C3)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4-3H]+, Rule of HR True"
291.93109	220839
292.92538	2006302
293.92828	256630
294.9223	987112
295.82669	675509
295.92493	123355
296.91931	213076
297.82376	1309095
298.82684	103267
299.82083	1044695
300.82407	74824
301.81787	447496
303.81479	102898
326.90485	178886	"Theoretical m/z 326.90633, Mass diff 0.001 (4.53 ppm), SMILES C1=CC2CC1C3C2C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5-H]+, Rule of HR True"
327.89389	82640
328.90173	264404
329.89066	77595
330.89865	182364

NAME: Endosulfan
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2024.5
PRECURSORMZ: 403.03317
PRECURSORTYPE: [M+H]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H6Cl6O3S
INCHIKEY: RDYMFSUJUZBWLH-UHFFFAOYSA-N
INCHI: 
SMILES: C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 156
70.07768	26184
71.08549	20542
72.08884	4194
72.98387	4399	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01507	13354	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02289	9178	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
78.99445	25328	"Theoretical m/z 78.995067, Mass diff 0 (0 ppm), Formula C2H4ClO"
79.05421	19851	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
79.92557	7567
80.06199	3147
80.91573	5573
81.0335	3089	"Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
81.06987	10217
81.92354	4810
82.94495	4517	"Theoretical m/z 82.94498, Mass diff 0 (0.36 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97614	17336
84.09335	30306
84.98396	28313	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.0648	24874
86.01504	12306	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.10445	3098
87.02287	3994	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03853	5074	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
93.94122	6032
94.93138	8337
95.04909	4736	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
96.98399	14255	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.06479	10442
97.10117	9040
98.01516	21028
98.07259	23310
98.10896	28660
99.04409	27534	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
99.11678	44396
101.96442	43285
102.96296	41084	"Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S"
103.96147	9445
106.94494	15312	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.97611	16364
108.05688	3578
108.96059	9966	"Theoretical m/z 108.96118, Mass diff 0 (0 ppm), Formula C3H3Cl2"
109.10111	3592
110.10889	6199
110.95764	28209
111.11676	4227
116.90591	20174	"Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
117.9368	3297
118.90298	36211
119.94345	13244
120.94188	8525
120.96057	12350	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
121.02833	8146	"Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2"
121.06467	20254
122.94395	6347	"Theoretical m/z 122.943816, Mass diff -0.001 (0 ppm), Formula H5Cl2OS"
122.9575	6644
122.99941	8148	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.13237	3586
128.06195	9935
128.15581	4570
129.01	3724	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
129.06976	4296
129.93707	12954
130.99141	8499	"Theoretical m/z 130.989982, Mass diff -0.002 (0 ppm), Formula C5H4ClO2"
131.08543	8274
132.9839	25857	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.99162	8523
134.99947	9486	"Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl"
135.08034	7112
136.00737	17617
138.00453	2819
140.90581	26526	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
142.90298	32116
151.02394	6760	"Theoretical m/z 151.021761, Mass diff -0.003 (0 ppm), Formula C8H7OS"
152.06186	4226
156.9605	11736	"Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
158.95752	3667
163.05402	5679
164.90587	15544	"Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3"
165.06969	10273
166.90289	15678
168.96036	8626	"Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
169.06442	2750
169.96822	94360
170.97595	16993	"Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2"
171.96532	62742	"Theoretical m/z 171.9619, Mass diff -0.004 (0 ppm), Formula C9O2S"
173.94957	7229
174.96368	8681	"Theoretical m/z 174.962053, Mass diff -0.002 (0 ppm), Formula C6H4ClO2S"
179.92918	4739
190.92145	17779	"Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3"
192.93703	72804	"Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3"
194.93414	54582	"Theoretical m/z 194.930753, Mass diff -0.004 (0 ppm), Formula C8ClO2S"
196.97501	13413	"Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3"
200.88258	12945	"Theoretical m/z 200.88269, Mass diff 0 (0.55 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True"
202.87956	20250
203.92929	91395
204.8765	7690	"Theoretical m/z 204.87815, Mass diff 0.001 (0 ppm), Formula C4HCl4O"
204.93721	77105	"Theoretical m/z 204.937858, Mass diff 0 (0 ppm), Formula C8H4Cl3"
205.92642	95919
206.93416	78660	"Theoretical m/z 206.938252, Mass diff 0.004 (0 ppm), Formula C4H6Cl3O3"
207.03215	3252
207.92339	41952
208.03172	2662
208.93127	22810
213.89038	4764
215.90591	3835
226.89813	7911	"Theoretical m/z 226.898335, Mass diff 0 (0.9 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True"
228.89549	7592	"Theoretical m/z 228.89928, Mass diff 0.003 (0 ppm), Formula C3H5Cl4O3"
229.00113	4334
234.84352	111863	"Theoretical m/z 234.843713, Mass diff 0 (0.82 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
235.852	4576
236.84052	180890
237.84834	12470
238.8376	124358	"Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O"
238.8981	180260	"Theoretical m/z 238.898886, Mass diff 0 (0 ppm), Formula C8H3Cl4"
239.90665	47507
240.83458	40326
240.89517	265856	"Theoretical m/z 240.89928, Mass diff 0.004 (0 ppm), Formula C4H5Cl4O3"
241.90362	56950
242.83218	3872
242.8922	155702	"Theoretical m/z 242.893254, Mass diff 0.001 (4.34 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-7H]+, Rule of HR True"
243.90076	26569
244.90805	53944	"Theoretical m/z 244.908904, Mass diff 0.001 (3.49 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-5H]+, Rule of HR True"
245.89642	3576
247.85112	5232
249.86223	16979
251.85994	8553
260.85922	53653	"Theoretical m/z 260.859369, Mass diff 0 (0.57 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
262.85629	76588	"Theoretical m/z 262.860307, Mass diff 0.003 (0 ppm), Formula C3H4Cl5O3"
264.85327	51059	"Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O"
266.85037	11536
269.81244	86633
270.90582	17078
271.80948	169342
272.81317	5699
272.90292	3662
273.80649	143601
274.80975	3715
274.87488	106368	"Theoretical m/z 274.875024, Mass diff 0 (0.52 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
275.8035	62474
275.86432	9114
276.87183	164203	"Theoretical m/z 276.875957, Mass diff 0.004 (0 ppm), Formula C4H6Cl5O3"
277.80054	13272
277.87521	14314
278.8689	101744	"Theoretical m/z 278.869933, Mass diff 0.001 (3.7 ppm), SMILES OCC1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5O-5H]+, Rule of HR True"
279.87259	5643
280.866	35280	"Theoretical m/z 280.863373, Mass diff -0.003 (0 ppm), Formula C8Cl3O3S"
284.02969	2774
304.88538	71204	"Theoretical m/z 304.885583, Mass diff 0 (0.67 ppm), SMILES OCC1C(C)C2(C(=C(C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5O-3H]+, Rule of HR True"
306.88226	106729
307.88522	6426
308.87933	68975	"Theoretical m/z 308.880492, Mass diff 0.001 (3.76 ppm), SMILES OCC1C(CO)C(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C8H11Cl5O2-5H]+, Rule of HR True"
310.8764	23617
339.85382	22275
341.85101	45438
343.84787	41651
345.84497	13400

NAME: Heptachlor
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1871.1
PRECURSORMZ: 373.8128
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H5Cl7
INCHIKEY: FRCCEHPWNOQAEU-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 135
70.07739	263476
71.0852	193256
72.98362	72080	"Theoretical m/z 72.983957, Mass diff 0 (4.61 ppm), SMILES C=CCCl, Annotation [C3H5Cl-3H]+, Rule of HR True"
81.92321	71778
82.94462	81505	"Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97578	111020
84.09301	284248
84.94167	147823
85.00693	217062	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.06442	137723
85.10078	692039
86.01469	109288	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
94.9679	79974	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.97573	96559
96.98355	421688	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.98206	403895
98.0147	170956
98.10859	95835
98.99918	516011	"Theoretical m/z 98.999605, Mass diff 0 (4.29 ppm), SMILES C1=CC(CC1)Cl, Annotation [C5H7Cl-3H]+, Rule of HR True"
99.11639	106698
100.00696	3857399
101.01036	290316
102.00404	1243074
103.00742	134790
103.05375	138697
106.94449	82882	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.97556	144783
108.98348	157926	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
113.96394	191212
114.96245	406553
115.97033	231577
116.90541	219326	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
118.90249	342301
119.94297	215718
120.89951	179778
120.94141	118814
122.01454	101573
123.02228	166384	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
124.03011	106500
125.038	82117	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
129.93658	149810
130.9444	69415	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.95219	504321
131.97552	67955
132.9507	593791
132.98335	87135	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.45229	68627
133.94926	392270
134.97563	664421	"Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
135.9649	172069
136.97267	372132
140.90529	289623	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
142.90234	300183
144.89934	114427
157.99094	73718
158.9988	150127	"Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
160.00658	528204
161.00993	87460
162.00366	158231
164.90501	151355	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.90212	185756	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
168.93639	237290	"Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3"
169.96744	65713
170.93341	143150
182.97536	125311	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
184.97235	75388
192.9176	96634	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
193.96744	607111
194.97533	186017	"Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
195.96448	417843
196.97238	85367
197.96141	70852
200.88174	101981	"Theoretical m/z 200.88269, Mass diff 0.001 (4.73 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True"
202.87875	154799
203.92844	120526
204.87567	97407
205.92551	119332
216.93623	230694	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
218.93327	230036
222.98146	84457
227.92845	121342
228.93628	101263
229.94403	950855
230.93352	175994
231.94107	859297
232.94418	122255
233.93808	266484
234.84256	1778175	"Theoretical m/z 234.843713, Mass diff 0.001 (4.91 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
235.85074	600006
236.83958	2976981
237.8477	1044661
238.83659	1961412
239.8447	690212
240.8336	700361
240.89403	87822	"Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
241.84187	238663
242.83076	115939
250.89732	99707	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
252.89415	129094
254.89151	67022
263.90497	933872
264.91269	246171
265.90201	1205287
266.90973	267821
267.89905	615887
268.90793	141431
269.81137	3275228
269.89624	124295
270.81467	171862
271.80835	6382147
272.81162	335156
273.80539	5028100
274.8085	257477
275.80234	2098279
276.80557	108965
277.79944	503315
298.87351	251577
299.88162	134566
300.87057	400256
301.87897	175869
302.86762	277915
303.87573	119276
304.86462	76296
334.84998	595616
335.85358	66965
336.84702	1145708
337.85034	114240
338.84393	892205
339.84705	98616
340.84097	397252
342.83758	90355
369.81882	89592	"Theoretical m/z 369.820557, Mass diff 0.002 (4.7 ppm), SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H5Cl7]+, Rule of HR False"
371.8157	207108
373.8128	185914
375.80978	111903

NAME: cis-Heptachlor epoxide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2026.1
PRECURSORMZ: 389.80774
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H5Cl7O
INCHIKEY: ZXFXBSWRVIQKOD-UHFFFAOYSA-N
INCHI: 
SMILES: C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 193
70.07742	279853
71.08523	177786
72.98366	91164	"Theoretical m/z 72.983954, Mass diff 0 (4.03 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
74.01477	63609	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
74.99928	66745	"Theoretical m/z 74.999605, Mass diff 0 (4.33 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
81.03317	2056382	"Theoretical m/z 81.033494, Mass diff 0 (4 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True"
81.9232	60463
82.0365	142280
82.94463	218478	"Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97582	111557
84.09302	319740
84.9417	323459
85.00694	178886	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.1008	619563
86.01472	156325	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.99924	590087	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
88.99629	214714
89.03818	221054	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
94.96796	82649	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.97575	124585
96.98356	237685	"Theoretical m/z 96.983952, Mass diff 0 (4.04 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-7H]+, Rule of HR True"
98.01468	137643
98.98055	128989
99.11639	83121
106.94454	234406	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.97562	146974
108.46789	101152
108.94151	347675
108.98347	197476	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
109.46639	117550
110.0146	96458
110.95725	101179
111.02242	153230	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
114.994	602328	"Theoretical m/z 114.994516, Mass diff 0.001 (4.49 ppm), SMILES O1C2CCC(C12)Cl, Annotation [C5H7ClO-3H]+, Rule of HR True"
116.90544	238676	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
116.991	191103
118.90252	279382
119.9755	154752
120.89951	92731	"Theoretical m/z 120.901473, Mass diff 0.001 (0 ppm), Formula Cl3O"
120.98341	245802	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
121.9726	73381
122.9757	529330	"Theoretical m/z 122.976831, Mass diff 0.001 (0 ppm), Formula C4H5Cl2"
124.97279	290566
126.44679	75065
129.93657	143750
130.94437	136183	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.93372	129834
132.94136	210304
140.90532	367870	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
142.90237	417064
144.8994	206725	"Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O"
144.9413	82149
146.99889	314763	"Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
148.00662	75598
148.99585	121815
149.02258	115737
150.97046	293979	"Theoretical m/z 150.971745, Mass diff 0.001 (0 ppm), Formula C5H5Cl2O"
152.96742	178149
154.94403	85082	"Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
156.95982	167329	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
158.95694	96594
164.90511	158565	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.90218	259666	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
168.91783	161890
169.96773	97224
180.95962	234476	"Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
181.96747	252647
182.91571	336264	"Theoretical m/z 182.917123, Mass diff 0.001 (0 ppm), Formula C5H2Cl3O"
182.97533	614913	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
183.96463	171182
184.91274	415098
184.97237	229749
186.90973	106617
190.92062	411414	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
192.91776	418680	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
193.92117	61139
194.91476	144873	"Theoretical m/z 194.917123, Mass diff 0.002 (0 ppm), Formula C6H2Cl3O"
200.88164	141747
202.87884	200874
203.92853	278670
204.87598	175628	"Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
204.9364	78856	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
205.92555	251357
206.93349	83247
207.92271	79521
213.88948	164928
214.92056	83591	"Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
215.88655	324863
216.93631	1078112	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
217.92563	317325
218.93332	962800
219.92313	222403
220.93047	296279	"Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
221.9202	103165
224.88164	74894	"Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
225.88953	96617
226.89734	256181	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
227.88657	137554
228.89438	215973
229.88385	71980
230.89163	89757	"Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
232.93109	88551	"Theoretical m/z 232.932773, Mass diff 0.001 (0 ppm), Formula C9H4Cl3O"
234.84262	1090444	"Theoretical m/z 234.843713, Mass diff 0.001 (4.65 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
234.92798	71101
235.85149	105721
236.83963	1781298
237.8894	297193
238.83666	1156654	"Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
238.89738	146045
239.88648	267444
240.83366	377044
240.89432	199705
241.88348	113660
242.83086	63311
242.89127	104712
244.93091	96156	"Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O"
245.93896	120709
246.92801	78410
247.85037	106597
247.9361	85464
248.85831	101916
249.84741	182838
250.89717	1053153	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
251.84445	135972
251.90584	403706
252.89421	1374350
253.84157	58378
253.90283	369965
254.89142	823106
255.90002	170015
256.88879	320936	"Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O"
258.88605	95159
260.85821	1332792	"Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
261.86151	85834
262.85522	2173622	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
263.85837	151115
264.8523	1388188	"Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
265.85553	100973
266.8493	483580
268.84647	107291
269.81137	338715
271.80844	633755
272.85821	124209	"Theoretical m/z 272.85938, Mass diff 0.001 (4.29 ppm), SMILES C1CC(C2C1C(C(C2Cl)(Cl)Cl)Cl)Cl, Annotation [C8H9Cl5-7H]+, Rule of HR True"
273.80551	531677
274.85522	155065	"Theoretical m/z 274.852241, Mass diff -0.004 (0 ppm), Formula C5H5Cl6"
275.80249	232986
275.86322	109212
276.85226	99186	"Theoretical m/z 276.854828, Mass diff 0.002 (0 ppm), Formula C7H2Cl5O"
277.86066	61327
278.89191	149734	"Theoretical m/z 278.8938, Mass diff 0.001 (0 ppm), Formula C10H3Cl4O"
279.89987	636380
280.88922	252086	"Theoretical m/z 280.886128, Mass diff -0.004 (0 ppm), Formula C7H6Cl5O"
281.89688	840756
282.88629	188431
283.89386	386298
284.81589	132037
284.90164	68343
285.89059	82121
286.85483	90185
286.87372	443779	"Theoretical m/z 286.875564, Mass diff 0.001 (0 ppm), Formula C9H4Cl5"
288.87079	603399
290.86786	381721
292.86499	116737
297.86603	68570
299.86264	96378
301.85968	60487
314.86844	746391	"Theoretical m/z 314.869928, Mass diff 0.001 (4.72 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl5O-3H]+, Rule of HR True"
315.8714	72431
316.86536	1222992
317.86826	115399
318.8624	835895
319.86551	80122
320.8595	280259
324.84653	93455
326.84412	67194
332.83432	153950
334.83145	289832
336.82858	238542
338.82483	99116	"Theoretical m/z 338.823834, Mass diff -0.002 (0 ppm), Formula C6H6Cl7O"
350.84488	3011829	"Theoretical m/z 350.846607, Mass diff 0.002 (4.92 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl6O-H]+, Rule of HR True"
351.84827	325409
352.84183	5820915
353.84524	627164
354.83884	4702966
355.84219	509230
356.83588	1971814
357.83929	204856
358.83282	468435
360.82968	59998
385.81372	71043	"Theoretical m/z 385.815448, Mass diff 0.002 (4.48 ppm), SMILES O1C2CC3(C(=C(C(CC(C12)Cl)(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl7O-H]+, Rule of HR True"
387.81076	167463
389.80774	156840
391.80478	83408

NAME: Endosulfan sulphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2328.8
PRECURSORMZ: 422.80997
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H6Cl6O4S
INCHIKEY: AAPVQEMYVNZIOO-UHFFFAOYSA-N
INCHI: 
SMILES: C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 167
70.07741	139787
71.08521	87795
74.01477	12223	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
77.03825	16525	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.92527	21656
81.92323	24025
82.94465	30847	"Theoretical m/z 82.94498, Mass diff 0 (3.98 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97582	32485
84.09303	100793
84.98361	68509	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.06445	44239
85.1008	218862
86.01473	31243	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.10412	13875
87.02259	20013	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
94.93099	14596
95.93879	24662
95.97562	14400
96.98357	21711	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.0358	24324
98.10859	41065
99.02251	39661	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
99.11639	77203
101.96404	127826
102.96255	118641	"Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S"
103.96106	34890
106.94453	44667	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.97556	28972
108.94154	51618
116.90546	46964	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
118.90251	76581
119.943	61690
120.94155	73724
121.02781	62339	"Theoretical m/z 121.028954, Mass diff 0.001 (0 ppm), Formula C7H5O2"
121.06421	26472
122.99889	33593	"Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
129.93654	23102
130.9444	19793	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.93356	12321
132.98337	59712	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.99116	10488
134.07191	11834
134.99901	17710	"Theoretical m/z 135.000153, Mass diff 0.001 (0 ppm), Formula C8H4Cl"
136.00674	37247
140.90526	63104	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
142.90234	79187
144.89932	25378	"Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O"
145.96773	13390
147.11609	10237
149.02258	12490	"Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3"
152.06126	11841
156.95987	43876	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
158.95686	31788
164.90482	30299	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.9021	48484	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
168.91782	36361
169.96759	170800
170.95676	43352	"Theoretical m/z 170.953508, Mass diff -0.004 (0 ppm), Formula C5H6Cl3"
171.96462	114685	"Theoretical m/z 171.9619, Mass diff -0.003 (0 ppm), Formula C9O2S"
172.97256	17329	"Theoretical m/z 172.969725, Mass diff -0.003 (0 ppm), Formula C9HO2S"
173.94904	18918
179.92865	10734
181.92566	10689
190.92076	89137	"Theoretical m/z 190.920582, Mass diff -0.001 (0 ppm), Formula C5ClO4S"
191.00011	10275
191.9287	15837
192.91774	138366	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
192.97934	50283	"Theoretical m/z 192.98231, Mass diff 0.002 (0 ppm), Formula C7H7Cl2O2"
193.92531	14762
194.93318	77683	"Theoretical m/z 194.930753, Mass diff -0.003 (0 ppm), Formula C8ClO2S"
200.88155	58949
202.87871	80651
203.92848	182471
204.87588	41718	"Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
204.93639	119101	"Theoretical m/z 204.936232, Mass diff -0.001 (0 ppm), Formula C6H2ClO4S"
205.92555	191792
206.93347	120074
207.03137	28672
207.92267	71503
208.93037	38741	"Theoretical m/z 208.932773, Mass diff 0.002 (0 ppm), Formula C7H4Cl3O"
213.88942	22045
215.8862	29863
216.93593	34935	"Theoretical m/z 216.936232, Mass diff 0 (0 ppm), Formula C7H2ClO4S"
217.88354	9880
218.93289	35917
220.93057	13207	"Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
224.88171	12392	"Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
225.8894	17396
226.89723	453938	"Theoretical m/z 226.898335, Mass diff 0.001 (4.87 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True"
227.90042	58631
228.89432	556679
229.89764	52312
230.89131	284496
231.89491	18317
232.8884	59967
234.84259	395308	"Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
235.8508	97523
236.83963	661820	"Theoretical m/z 236.834965, Mass diff -0.005 (0 ppm), Formula HCl4O4S"
237.84795	168417
238.83667	420563	"Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
238.8972	223271	"Theoretical m/z 238.89726, Mass diff 0 (0 ppm), Formula C6HCl2O4S"
239.84492	195085
239.90524	92587
240.83376	145033
240.89423	294533	"Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5"
241.84163	37703
241.90237	145113
242.83072	23335
242.89143	156716
243.89993	52775
244.88849	36218
247.85043	12873
249.84752	16525
250.89728	96513	"Theoretical m/z 250.89726, Mass diff -0.001 (0 ppm), Formula C7HCl2O4S"
251.90546	67430
252.89426	130194
253.90242	72598
254.89151	66944	"Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
255.89941	32045
256.90778	101367	"Theoretical m/z 256.90945, Mass diff 0.001 (0 ppm), Formula C8H5Cl4O"
258.90485	101618	"Theoretical m/z 258.902345, Mass diff -0.003 (0 ppm), Formula C9HCl2O3S"
260.85828	157998	"Theoretical m/z 260.859369, Mass diff 0.001 (4.17 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
262.85522	190102	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
263.86325	12749
264.85232	116277	"Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
266.84949	43460
269.81134	502628
270.81482	27554
270.90463	14000	"Theoretical m/z 270.909844, Mass diff 0.005 (0 ppm), Formula C5H7Cl4O4"
271.80841	980783
272.81171	56106
273.80545	782545
273.8656	32540
274.80905	42694
274.87381	158136	"Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
275.80243	331642
275.86316	70271
276.80551	12792
276.87085	255121	"Theoretical m/z 276.868458, Mass diff -0.003 (0 ppm), Formula C9Cl3O2S"
277.79938	78220
277.85971	57912
278.86783	167746
279.87131	16551
280.86487	54385	"Theoretical m/z 280.863373, Mass diff -0.002 (0 ppm), Formula C8Cl3O3S"
281.04977	25771
286.87372	122786	"Theoretical m/z 286.87503, Mass diff 0.001 (4.57 ppm), SMILES C1(=C(C2(C(C)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5-5H]+, Rule of HR True"
288.87082	203556	"Theoretical m/z 288.867891, Mass diff -0.003 (0 ppm), Formula C6H7Cl6"
289.87405	11856
290.86786	125539
292.86511	43365	"Theoretical m/z 292.863373, Mass diff -0.002 (0 ppm), Formula C9Cl3O3S"
308.83469	20591	"Theoretical m/z 308.836053, Mass diff 0.001 (4.41 ppm), SMILES C1(=C(C2(C(C)CC1(C2(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C8H6Cl6-3H]+, Rule of HR True"
310.83197	36562	"Theoretical m/z 310.836985, Mass diff 0.004 (0 ppm), Formula C4H5Cl6O3"
312.82864	29301
354.8298	31804
356.82696	48809	"Theoretical m/z 356.824706, Mass diff -0.003 (0 ppm), Formula C5H7Cl6O3S"
358.82431	39222
384.84064	167429	"Theoretical m/z 384.842395, Mass diff 0.002 (4.56 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3Cl)Cl)Cl)Cl)Cl), Annotation [C9H7Cl5O4S-H]+, Rule of HR True"
385.8447	14415
386.83771	270680	"Theoretical m/z 386.8319, Mass diff -0.006 (0 ppm), Formula C9H5Cl6O4"
387.84058	26843
388.83456	184373
389.83795	15376
390.83173	60628
419.80957	59112	"Theoretical m/z 419.81125, Mass diff 0.002 (4 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl), Annotation [C9H6Cl6O4S]+, Rule of HR False"
421.80637	113096
423.80322	87925
425.80032	34503

NAME: Endrin ketone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2430.1
PRECURSORMZ: 381.86227
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H8Cl6O
INCHIKEY: IZHZFAQWVKBTSL-UHFFFAOYSA-N
INCHI: 
SMILES: C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 234
70.07741	143563
71.08521	96487
72.98366	71606	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01479	39699	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02262	82203	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03824	158965	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04608	22292	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.0539	192355	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
79.92523	23414
80.06168	19959	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
81.06955	18686	"Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
81.92323	31492
82.9446	68004	"Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.04878	32309	"Theoretical m/z 83.049139, Mass diff 0 (4.33 ppm), SMILES O=C(CC)CC, Annotation [C5H9O-2H]+, Rule of HR False"
83.08518	27467
83.97579	31263
84.09302	131523
84.94167	111036
84.9836	63454	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.1008	332139
86.01472	82131	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.50701	189172
87.02257	114608	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
87.50552	68289
88.03037	21427	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03818	61838	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.48755	32355
92.04915	67373
95.93883	18757
96.98357	66559	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01476	42847
98.10859	84829
98.99919	213661	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
99.11641	91770
100.05146	54383
101.01485	279694	"Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
102.04603	66891	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.01187	72208
103.05377	91463	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
103.48738	72390
104.02522	44510	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
104.0616	45136	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
104.48598	79231
105.03307	33199	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
105.06944	28936	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
105.49382	20420
106.0409	16265	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
106.9445	64891	"Theoretical m/z 106.944984, Mass diff 0 (4.52 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True"
107.04868	48328	"Theoretical m/z 107.049141, Mass diff 0 (-4.31 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
107.97562	22714
108.05653	62331	"Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
108.94157	117587
110.95716	23408
110.99912	72024	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
111.04357	68816
112.0469	20920
113.01477	256742	"Theoretical m/z 113.015803, Mass diff 0 (0 ppm), Formula C6H6Cl"
114.01816	45571
115.05371	110289	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
118.04079	18856	"Theoretical m/z 118.041865, Mass diff 0.001 (0 ppm), Formula C8H6O"
118.94444	27113	"Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2"
120.98338	26993	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
121.02779	25744
122.47409	21207
122.97802	21137	"Theoretical m/z 122.976831, Mass diff -0.002 (0 ppm), Formula C4H5Cl2"
122.99912	72682	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.01464	42204	"Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
126.04584	44302
128.06146	19523	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
129.05402	16851
130.99091	21663
132.96001	97552	"Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2"
133.9678	17746
134.97566	153791	"Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
136.00678	83817
136.97269	151749
137.03795	92699	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
138.00392	19427
138.04572	97340
139.00504	60671
139.05356	442800	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
140.05698	87651
141.00194	19997
141.0692	24927	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
142.94431	28431	"Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2"
144.91803	17936
144.98323	24666	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
145.96773	59534
146.9756	298899	"Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2"
147.96489	93473
148.00662	38426
148.9726	275474
149.0226	315630
150.02612	20134
151.0114	65798
151.02333	66746
155.08487	18343
156.95987	36727	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
158.97545	104421	"Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2"
160.00665	34963
160.9726	56382
162.02211	74682
164.01936	15828
166.92082	71399	"Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3"
168.91791	82481
169.96742	79795
170.91492	33794	"Theoretical m/z 170.917123, Mass diff 0.002 (0 ppm), Formula C4H2Cl3O"
170.97545	51006	"Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
171.95097	62465
172.96585	66495	"Theoretical m/z 172.969158, Mass diff 0.003 (0 ppm), Formula C5H8Cl3"
173.01434	330162	"Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
174.02223	79629
175.01141	135644	"Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2"
175.03003	321016	"Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl"
176.03337	40253
177.02695	68344
179.92856	116060
180.93643	123336	"Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3"
181.92557	144962
182.97539	306637	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
183.92278	71251
183.96478	30358
184.97243	168229	"Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
186.96954	18983
189.05368	17819
192.93634	152546	"Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3"
193.94417	47215
194.93347	144418
195.98305	162125
196.9305	89444	"Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O"
196.99088	40597	"Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2"
197.98024	83921
198.98819	23787
200.88165	30140	"Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4"
202.87869	43298
203.92853	37175
204.87569	17038	"Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
205.94405	108981
206.91554	55703	"Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O"
206.9753	174654	"Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
207.03139	45704
207.94118	129924
208.0305	48544
208.93129	203657	"Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
208.99092	601713	"Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
209.9803	62610
209.99904	171381
210.92833	98741	"Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O"
210.98798	311232
211.99586	69784
212.92531	26170
212.98514	45143
213.88946	153895
214.89742	56175	"Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
215.88652	184444
216.93626	229026	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
217.88362	83809
218.93327	241613	"Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
219.93662	19018
220.93036	54831
220.94887	111372	"Theoretical m/z 220.945836, Mass diff -0.004 (0 ppm), Formula C6H9Cl4"
226.89712	58816	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
228.89429	66042
229.94388	54641
230.8914	33978	"Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
231.94128	51902
232.94873	17083
235.97815	34294
236.98593	28136
237.97498	25222
238.98288	19537
240.89407	29910	"Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
241.88414	34496
242.95184	657300	"Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
243.88148	29690
243.96072	179676
244.9489	835680	"Theoretical m/z 244.945836, Mass diff -0.004 (0 ppm), Formula C8H9Cl4"
245.95761	194053
246.94592	386420	"Theoretical m/z 246.948423, Mass diff 0.002 (0 ppm), Formula C10H6Cl3O"
247.85043	409682
247.95471	61746
248.85931	43663	"Theoretical m/z 248.859913, Mass diff 0 (0 ppm), Formula C6H2Cl5"
248.96187	81359	"Theoretical m/z 248.964073, Mass diff 0.002 (0 ppm), Formula C10H8Cl3O"
249.84741	670461
250.8564	125813
251.84448	434528
252.89418	144456	"Theoretical m/z 252.891214, Mass diff -0.004 (0 ppm), Formula C6H6Cl5"
253.84146	130265
254.9099	79256	"Theoretical m/z 254.906864, Mass diff -0.004 (0 ppm), Formula C6H8Cl5"
255.83847	19195
256.90665	16358
260.85831	58504	"Theoretical m/z 260.859913, Mass diff 0.001 (0 ppm), Formula C7H2Cl5"
262.85535	88557	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
264.85236	54081	"Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
270.94687	75910	"Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O"
272.94385	103146
274.95941	40414
275.84543	17719
276.871	24253	"Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
276.91306	17744	"Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4"
277.8421	29698
277.92056	76491
278.90997	30440	"Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5"
278.92838	606903	"Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
279.91779	145190
280.92545	848748
281.04987	19063
281.92783	118178
282.92246	460402
283.92471	40517
284.91934	119307
306.9231	88923	"Theoretical m/z 306.924554, Mass diff 0.001 (4.74 ppm), SMILES O=C1C2CC3C1C4(CC5C2C3C4(C5(Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
308.92023	157773
310.91751	111738
312.9324	67655
314.90482	1019649	"Theoretical m/z 314.906305, Mass diff 0.001 (4.71 ppm), SMILES C1CC2C3C1CC4(CC2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H11Cl5-3H]+, Rule of HR True"
315.90808	122645
316.90173	1582749
317.90497	153447
318.89877	1003052
319.9021	112189
320.89584	332499
321.89929	37522
322.89297	49473
342.89948	161219
343.90326	21600
344.89645	260246
345.89996	39810
346.89365	172344
347.89743	18869
348.89062	51758
349.87305	23590
351.8707	45923
353.86798	27688

NAME: trans-Chlordane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2079
PRECURSORMZ: 409.78943
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H6Cl8
INCHIKEY: BIWJNBZANLAXMG-GPTKHRSPSA-N
INCHI: 
SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 140
70.0774	349496
71.08521	247398
72.98364	125087	"Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
74.99931	180742	"Theoretical m/z 74.999605, Mass diff 0 (3.93 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
82.94463	223835	"Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97579	115395
84.09302	351272
84.94169	332199
84.98362	173653	"Theoretical m/z 84.983952, Mass diff 0 (3.91 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True"
85.1008	878833
86.01472	135233	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02254	166569	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.06166	396613
95.97566	109394
96.98356	264655	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.98208	119269
98.01469	302475
98.99919	486185	"Theoretical m/z 98.999602, Mass diff 0 (4.17 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True"
100.00699	366115
101.0148	208578	"Theoretical m/z 101.015252, Mass diff 0 (4.48 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True"
102.00404	201660
102.96251	106579
106.94452	176669	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.97562	144439
108.9602	405372	"Theoretical m/z 108.960634, Mass diff 0 (3.98 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
110.95716	149386
114.96247	196680
115.97038	106585
116.90545	502556	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
118.9025	615306
119.94297	253054
120.94144	357718
123.02226	139710	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
129.93657	112485
131.95222	279092
132.95071	417889
133.94917	125048
134.97568	293320	"Theoretical m/z 134.976281, Mass diff 0.001 (4.46 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True"
136.97273	221778
140.90529	324005	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
142.90234	420468
144.89931	209468
156.95978	107777	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
158.95688	120578
160.00659	309270
162.00377	103321
164.90509	152080	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.90213	257199	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
168.9178	186558
169.96753	199994
171.96463	109101
182.97537	205091	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
184.97234	118094
190.92058	325203	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
192.91772	382134	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
193.96736	295857
194.9148	279659
194.97527	159215	"Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
195.98312	472814
197.98004	186747
200.88162	213762
202.87866	306826
203.92847	361223
204.8756	278869
204.93649	135591	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
205.92555	323618
207.92259	109040
215.88654	143230
216.93625	265461	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
217.88336	137360
218.93321	301399
220.93054	116642
226.89722	273358	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
227.88638	188959
228.89433	319757
229.92587	141712
229.94398	754146
230.89148	228888
230.93324	127704
231.94107	604616
232.94423	98158
233.93808	185848
234.84259	1647535	"Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
235.85103	282668
236.8396	2692353
237.84805	532176
238.83666	1863714
238.89763	116997	"Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4"
239.84508	464036
239.88628	189361
240.83368	594993
240.89446	163996	"Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5"
241.88365	203692
250.89731	152799	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
252.89418	249193
254.90993	169571
260.85818	869427	"Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
262.85519	1425186	"Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6"
263.90497	1589231
264.85226	1203362
264.91254	305031
265.90198	1992619
266.84943	304329
266.91077	405038
267.89905	932955
268.90649	187772
269.81134	1112481
269.89609	203044
271.80841	2202841
272.81158	132172
273.80548	1786018
274.80847	176325
275.8024	736620
276.87067	127779	"Theoretical m/z 276.867891, Mass diff -0.003 (0 ppm), Formula C5H7Cl6"
277.79941	181447
298.87354	712869	"Theoretical m/z 298.875564, Mass diff 0.001 (0 ppm), Formula C10H4Cl5"
299.88065	110618
300.87057	1181892
301.87936	185454
302.86758	832710
303.87518	109055
304.86459	316491
334.84998	474438
336.84702	966695
338.84406	853166
340.8411	396941
342.83771	115026
370.82657	4340910	"Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True"
371.82983	456282
372.82352	9745980
373.8269	1067702
374.82056	9376621
375.82398	1018617
376.81754	4983295
377.82089	510876
378.81461	1574483
379.81799	160619
380.81162	291972
407.7926	141779
409.78943	162855

NAME: cis-Chlordane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2112.9
PRECURSORMZ: 409.78925
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H6Cl8
INCHIKEY: BIWJNBZANLAXMG-KMMBHOGFSA-N
INCHI: 
SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 158
70.07741	188076
71.08521	164267
72.98364	123121	"Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
74.01476	94408	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
74.99932	215490	"Theoretical m/z 74.999605, Mass diff 0 (3.79 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
77.03824	124151	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
82.94462	223335	"Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97578	121520
84.09301	254588
84.94165	316920
84.98361	169013	"Theoretical m/z 84.983952, Mass diff 0 (4.03 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True"
85.10079	371223
86.01469	123597	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02255	169186	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.06165	256365
95.97573	103805
96.98357	324265	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01468	322705
98.99918	487658	"Theoretical m/z 98.999602, Mass diff 0 (4.27 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True"
100.00698	511762
100.99625	105110
101.01485	250702	"Theoretical m/z 101.015252, Mass diff 0 (3.98 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True"
102.004	267907
102.96256	132992
103.05376	123712	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
106.9445	156835	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.97562	141365
108.96016	482922	"Theoretical m/z 108.960634, Mass diff 0 (4.35 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
110.95717	227198
113.96397	96482
114.97185	213995
115.97032	147128
116.90546	438430	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
118.90252	568369
119.94296	257783
120.89954	337171
120.98344	200586	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
122.99898	164555	"Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
125.03791	102503	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
126.04578	90784
129.93654	118063
130.9444	90226	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.95224	331678
132.95073	461581
132.98332	118254	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.94937	162268
134.97566	395564	"Theoretical m/z 134.976281, Mass diff 0.001 (4.6 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True"
136.00688	105823
136.97266	285780
140.90529	306114	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
142.90231	404038
144.89934	177763
156.95975	125103	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
158.9568	109666
160.00661	342444
162.00371	102802
164.90518	152913	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.90218	265857	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
168.93637	253303	"Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3"
169.96754	182989
170.9335	133909
171.96454	111411
182.97524	191692	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
184.97243	114164
190.92062	306060	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
192.91772	346393	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
193.96742	345403
194.91481	246727
194.97522	137098	"Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
195.98309	453389
197.98016	186687
200.88165	158971
202.87869	286512
203.9285	330379
204.87587	247707
204.93662	131860	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
205.92552	330246
207.92268	112729
213.8896	87796
215.88649	131010
216.93625	311608	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
217.88342	135852
218.93327	335937
220.93039	114453
225.88927	88671
226.89717	340856
227.88652	195951
228.89435	416828
229.92598	139017
229.94398	758801
230.89143	283756
230.93333	132558
231.94101	635851
233.93814	203959
234.84258	1459338	"Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
235.85138	162479
236.83962	2528259
237.84831	360735
238.83666	1761046
238.89726	174789	"Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4"
239.84526	376572
239.88632	178049
240.83368	708240
240.8941	179105	"Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
241.8835	178462
242.83087	174734
250.89714	205507	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
252.8943	249798
254.90999	166028
260.85818	931228	"Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
262.85522	1583974	"Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
263.90494	1702255
264.85223	986196
264.91263	293900
265.90198	2124368
266.84927	286645
266.9097	356102
267.89902	1012990
268.90793	150503
269.81137	1045692
269.89597	224764
271.80838	2030712
272.81116	110013
273.80545	1631470
274.80859	166895
274.87381	100593	"Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
275.80237	715686
276.871	132602	"Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
277.79947	164102
284.81592	98771
298.87351	931421	"Theoretical m/z 298.875564, Mass diff 0.002 (0 ppm), Formula C10H4Cl5"
299.88107	133731
300.87057	1541904
301.87787	263187
302.86764	1031353
303.87512	149238
304.86462	360160
334.85001	697995
336.84705	1377728
337.85007	129525
338.84396	1144466
339.84714	91712
340.84106	490954
342.83829	143079
370.82657	3843396	"Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True"
371.8298	385107
372.82352	8577957
373.8269	843867
374.82053	8305628
375.82385	795396
376.81754	4364256
377.82092	463355
378.81454	1386805
379.81805	150836
380.81183	260868
407.79233	201484
409.78925	270967
411.78635	168106

NAME: Endrin aldehyde
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2275.8
PRECURSORMZ: 373.01865
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H8Cl6O
INCHIKEY: HCTWZIFNBBCVGM-UHFFFAOYSA-N
INCHI: 
SMILES: C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 279
70.07766	69710
71.08547	63852
72.98389	64507	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01504	30925	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02291	55395	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03853	117129	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04638	22102	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.0542	89419	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
79.92557	19428
81.06986	33408	"Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
81.92356	16261
82.94489	55727	"Theoretical m/z 82.94498, Mass diff 0 (1.09 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97608	44335
84.09335	129554
84.98392	130635	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.06476	89014	"Theoretical m/z 85.064792, Mass diff 0 (0.38 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-H]+, Rule of HR True"
85.10112	235066
86.01504	96716	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.10446	19075
86.50732	83929
87.02289	90530	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
87.50579	22131
89.03851	39308	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04639	19274	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
92.04943	17909
94.04129	42559	"Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.0491	35318	"Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08548	32048
95.97615	44289
96.98392	84748	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01507	44622
98.99958	187511	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
99.11678	19698
100.00734	29399
101.01521	285292	"Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
102.04639	46308	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.01218	80585
103.05416	88763	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
103.48776	102827
104.02561	25586	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
104.06198	23664	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
104.48634	71061
105.06983	18200	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.94491	88680	"Theoretical m/z 106.944981, Mass diff 0 (0.66 ppm), SMILES C(CCCl)Cl, Annotation [C3H5Cl2-4H]+, Rule of HR False"
107.97598	52399
108.94195	135309
108.98389	83373	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
110.01502	50462
110.99954	53692	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
111.02274	78742	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
113.0385	86447	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.99439	86250	"Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
115.05415	118477	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.90588	33428	"Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
116.98684	27958
118.90299	50747
119.97595	14458
120.90014	14599
120.96053	148646	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
121.06468	43210	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
121.47601	20805
122.47456	20747
122.95754	142207
122.99947	75477	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
124.99647	20737
125.01524	54398	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
126.04631	39666
129.01004	76723	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
130.94487	56971	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
131.04907	31214	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
131.08542	43619
132.96053	175022	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
132.98381	28335	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.96832	29838
134.95755	137974
136.00732	42407
136.97321	37370
137.01514	49079	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
137.03848	179104	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
138.04626	129333
139.05408	329230	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.05745	42737
140.9059	43458	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
142.94478	80963	"Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
144.94189	44305
145.96831	71247
146.99939	194728	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
147.9653	76567
148.9554	282938	"Theoretical m/z 148.956095, Mass diff 0 (0 ppm), Formula C5H3Cl2O"
149.02313	378734
150.95245	131017
151.0239	29297
152.94939	21278
155.08519	19066
156.9605	54615	"Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
158.97606	155730	"Theoretical m/z 158.976831, Mass diff 0 (0 ppm), Formula C7H5Cl2"
160.00719	41004
160.97316	91429
162.02292	71290
162.97041	21042
166.92142	56641	"Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3"
167.07265	15952
167.929	15603
168.08052	15791
168.93727	115304	"Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3"
169.96822	65755
170.93425	104938
170.99928	56213	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
171.95151	91045
172.00688	87885
172.96629	55642	"Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3"
173.015	597376	"Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
174.02286	108547
175.01204	256667
177.06953	17051
177.91338	17976
179.9292	95574
180.0805	31454
180.96043	121150	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
181.96816	167455
182.93408	96297
182.97598	272567	"Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2"
183.9651	83829
184.93195	250541	"Theoretical m/z 184.932773, Mass diff 0 (0 ppm), Formula C5H4Cl3O"
184.97301	120749
186.92908	130568
188.92613	34939
189.05437	15483
190.92137	30395	"Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3"
192.93704	142511	"Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3"
193.94473	114838
194.09636	25501
194.93414	120898
195.98386	234454
196.93117	71745	"Theoretical m/z 196.932773, Mass diff 0.001 (0 ppm), Formula C6H4Cl3O"
196.99182	35045	"Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
197.98088	100027
198.9752	19199	"Theoretical m/z 198.971745, Mass diff -0.004 (0 ppm), Formula C9H5Cl2O"
199.97838	16540
200.88222	26297	"Theoretical m/z 200.883236, Mass diff 0 (0 ppm), Formula C5HCl4"
202.01762	37486
202.03542	16639
202.898	140663	"Theoretical m/z 202.898886, Mass diff 0 (0 ppm), Formula C5H3Cl4"
203.92937	92787
204.89516	189353
205.92628	97640
206.89232	108926	"Theoretical m/z 206.8938, Mass diff 0.001 (0 ppm), Formula C4H3Cl4O"
206.97609	435046	"Theoretical m/z 206.976831, Mass diff 0 (0 ppm), Formula C11H5Cl2"
207.92337	29913
207.98392	138324
208.9316	23337	"Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
208.97319	218327	"Theoretical m/z 208.969158, Mass diff -0.005 (0 ppm), Formula C8H8Cl3"
208.99174	670375	"Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
209.98106	153862
210.1275	255690
210.96982	37193
210.98877	323757
211.13086	47197
211.99184	48362
212.98561	43623
213.89035	115435
214.89815	162379	"Theoretical m/z 214.898886, Mass diff 0 (0 ppm), Formula C6H3Cl4"
215.88736	172210
216.89522	184836
216.93707	474981	"Theoretical m/z 216.937858, Mass diff 0 (0 ppm), Formula C9H4Cl3"
217.88449	130188
217.94017	61288
218.93411	386336	"Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
219.98372	62304
220.93141	165654	"Theoretical m/z 220.932225, Mass diff 0.001 (3.69 ppm), SMILES O=CC1CCC(C1)C(C(Cl)Cl)Cl, Annotation [C8H11Cl3O-7H]+, Rule of HR True"
221.98091	21368
222.9292	70423	"Theoretical m/z 222.925101, Mass diff -0.005 (0 ppm), Formula C5H7Cl4O"
225.04266	29687
226.89813	95898	"Theoretical m/z 226.898886, Mass diff 0 (0 ppm), Formula C7H3Cl4"
228.8951	123223	"Theoretical m/z 228.891214, Mass diff -0.004 (0 ppm), Formula C4H6Cl5"
229.94501	96456
230.8921	77588	"Theoretical m/z 230.8938, Mass diff 0.001 (0 ppm), Formula C6H3Cl4O"
231.942	95403
233.939	33374
234.84355	16907	"Theoretical m/z 234.843719, Mass diff 0 (0.72 ppm), SMILES C1C(C1(C(C(Cl)Cl)Cl)Cl)Cl, Annotation [C5H5Cl5-5H]+, Rule of HR True"
234.94756	33735	"Theoretical m/z 234.948423, Mass diff 0 (0 ppm), Formula C9H6Cl3O"
236.01064	17377
236.84055	36333
236.98682	65605	"Theoretical m/z 236.987395, Mass diff 0 (0 ppm), Formula C12H7Cl2O"
237.89015	22523
238.83766	15051	"Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O"
238.89819	19554
239.88742	57005
240.93698	91511	"Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
241.9033	82652
242.9342	116973	"Theoretical m/z 242.930186, Mass diff -0.005 (0 ppm), Formula C8H7Cl4"
242.95277	1053318	"Theoretical m/z 242.953508, Mass diff 0 (0 ppm), Formula C11H6Cl3"
243.94267	43290
243.96166	271982
244.88983	65056	"Theoretical m/z 244.886128, Mass diff -0.004 (0 ppm), Formula C4H6Cl5O"
244.94983	943396	"Theoretical m/z 244.945836, Mass diff -0.005 (0 ppm), Formula C8H9Cl4"
245.95869	246944
246.88713	18150
246.94687	314425	"Theoretical m/z 246.947878, Mass diff 0.001 (4.08 ppm), SMILES O=CC1CC2C(CCl)C(C(C2(C1))Cl)Cl, Annotation [C10H12Cl3O-6H]+, Rule of HR False"
246.96527	30216
247.85133	896008
247.95462	49544
248.86015	103692	"Theoretical m/z 248.859913, Mass diff -0.001 (0 ppm), Formula C6H2Cl5"
248.94389	39204
249.84836	1445287
250.85713	313049
251.8454	979057
252.89519	308096	"Theoretical m/z 252.891214, Mass diff -0.005 (0 ppm), Formula C6H6Cl5"
253.8425	331838
253.94466	107990
254.89218	154293	"Theoretical m/z 254.8938, Mass diff 0.001 (0 ppm), Formula C8H3Cl4O"
254.91095	61563	"Theoretical m/z 254.906864, Mass diff -0.005 (0 ppm), Formula C6H8Cl5"
255.83946	48480
255.90091	237915
256.88937	29643
256.94946	39760	"Theoretical m/z 256.945836, Mass diff -0.004 (0 ppm), Formula C9H9Cl4"
257.89789	225004
259.89496	83915
260.85916	59776	"Theoretical m/z 260.859913, Mass diff 0 (0 ppm), Formula C7H2Cl5"
261.89209	15854
262.85632	90483	"Theoretical m/z 262.852241, Mass diff -0.005 (0 ppm), Formula C4H5Cl6"
263.90598	33824
264.85306	59563	"Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O"
264.91385	23129
265.90314	34286
266.91074	33347
267.90006	14581
268.90814	17456	"Theoretical m/z 268.90945, Mass diff 0.001 (0 ppm), Formula C9H5Cl4O"
270.94775	81117	"Theoretical m/z 270.948423, Mass diff 0 (0 ppm), Formula C12H6Cl3O"
271.95517	28767
272.94479	83683	"Theoretical m/z 272.940751, Mass diff -0.005 (0 ppm), Formula C9H9Cl4O"
273.95328	27517
274.94168	28411
276.91376	252920	"Theoretical m/z 276.914536, Mass diff 0 (0 ppm), Formula C11H5Cl4"
277.92239	48285
278.92941	935692	"Theoretical m/z 278.930186, Mass diff 0 (0 ppm), Formula C11H7Cl4"
279.93222	128767
280.92645	933456
281.21356	22409
281.92923	124634
282.92358	403292	"Theoretical m/z 282.925101, Mass diff 0.001 (0 ppm), Formula C10H7Cl4O"
283.9733	26824
284.92062	79420
286.87482	37221	"Theoretical m/z 286.875024, Mass diff 0 (0.71 ppm), SMILES C1C2CC3(C4(C1C4(C2(C3(Cl)Cl)Cl))Cl)Cl, Annotation [C9H7Cl5-3H]+, Rule of HR True"
288.91382	138897	"Theoretical m/z 288.914536, Mass diff 0 (0 ppm), Formula C12H5Cl4"
289.92212	53679
290.86862	34260	"Theoretical m/z 290.870478, Mass diff 0.001 (0 ppm), Formula C8H4Cl5O"
290.91083	151464
291.91879	59835
292.90793	57352	"Theoretical m/z 292.908892, Mass diff 0.001 (3.28 ppm), SMILES O=CC1CC2C(C1)C(C3(C2C3(CCl)Cl)Cl)Cl, Annotation [C11H11Cl4O-6H]+, Rule of HR False"
293.91565	27152
304.86645	18245	"Theoretical m/z 304.862806, Mass diff -0.004 (0 ppm), Formula C6H7Cl6O"
306.92426	104934	"Theoretical m/z 306.924554, Mass diff 0 (0.96 ppm), SMILES O=CC1CC2C3C1C4(C5(C2C5(C3C4(Cl)Cl))Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
308.9213	143263
309.92465	15766
310.91852	73613
312.89038	47643	"Theoretical m/z 312.89068, Mass diff 0 (0.96 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-3H]+, Rule of HR True"
314.90591	261816	"Theoretical m/z 314.90633, Mass diff 0 (1.33 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-H]+, Rule of HR True"
315.90927	32589
316.90286	345290
317.90613	39270
318.89993	210340	"Theoretical m/z 318.901239, Mass diff 0.001 (4.1 ppm), SMILES O=CC1CCC2C1C(C(C2(CCl)Cl)(Cl)Cl)Cl, Annotation [C10H11Cl5O-3H]+, Rule of HR True"
319.90341	19524
320.89712	65068
322.83258	26554
324.82932	19946	"Theoretical m/z 324.831506, Mass diff 0.002 (0 ppm), Formula C8H3Cl6O"
324.89056	32276	"Theoretical m/z 324.891214, Mass diff 0 (0 ppm), Formula C12H6Cl5"
326.88721	51953	"Theoretical m/z 326.883541, Mass diff -0.004 (0 ppm), Formula C9H9Cl6"
328.88467	39044	"Theoretical m/z 328.885583, Mass diff 0.001 (2.78 ppm), SMILES O=CCC2C3CC1C4C1(C2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5O-3H]+, Rule of HR True"
330.88171	19628	"Theoretical m/z 330.878456, Mass diff -0.004 (0 ppm), Formula C8H9Cl6O"
342.9007	668237	"Theoretical m/z 342.901233, Mass diff 0.001 (1.56 ppm), SMILES O=CC1CC2C4C1C5(C3(C2C3C4(C5(Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5O-H]+, Rule of HR True"
343.90418	89954
344.8978	1083137
345.90112	141636
346.89484	688884
347.89832	88802
348.89182	231349
349.8952	30482
350.88846	40168

NAME: Endrin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2205.3
PRECURSORMZ: 350.88831
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H8Cl6O
INCHIKEY: DFBKLUNHFCTMDC-UHFFFAOYSA-N
INCHI: 
SMILES: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 247
71.0852	44156
72.98364	68704	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01476	60374	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02262	84647	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03823	325373	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05389	431896	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
79.92526	37130
80.05724	47095
81.03316	1105068	"Theoretical m/z 81.033494, Mass diff 0 (4.13 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True"
81.92322	51159
82.04096	207078
82.9446	104024	"Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
83.97581	64244
84.09302	78416
84.98363	130343	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.00694	182539	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.06446	120464	"Theoretical m/z 85.064794, Mass diff 0 (3.93 ppm), SMILES O1C2CCCC12, Annotation [C5H8O+H]+, Rule of HR True"
86.01469	140261	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.507	97168
87.02255	123074	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
87.50559	33625
89.03818	63949	"Theoretical m/z 89.038579, Mass diff 0 (4.48 ppm), SMILES C1CC2CCC1C2, Annotation [C7H12-7H]+, Rule of HR True"
95.04875	83048	"Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.97568	56647
96.98357	136937	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01467	118728
98.10858	95302
98.99918	246253	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
101.01483	247301	"Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
102.04595	40427	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05376	68219	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
103.48741	52474
104.48593	43963
105.03303	41909	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
105.06945	47082	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.9445	146522	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
107.04867	47600	"Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
107.97565	82870
108.05648	34048	"Theoretical m/z 108.056967, Mass diff 0 (4.51 ppm), SMILES O2C3C1CCC(C1)C23, Annotation [C7H10O-2H]+, Rule of HR False"
108.94151	175278
108.98354	78731	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
110.01466	30656
110.99911	94232	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
113.01472	376508	"Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl"
114.0459	37613
115.01176	125021
115.05371	127518	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.9054	80957	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
118.90247	94046
119.97558	51768
120.98335	106103	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
121.06416	72736	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
122.99899	97101	"Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
125.01472	56652	"Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
126.0458	56938
129.00946	59148	"Theoretical m/z 129.010717, Mass diff 0.001 (0 ppm), Formula C6H6ClO"
129.06932	77817	"Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
129.93657	37795
130.94437	83961	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.08482	33866
131.93359	45010
132.01999	43179
132.96002	184741	"Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2"
132.98329	56278	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
134.97565	204368	"Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
136.00678	78536
136.97266	80449
137.03793	216722	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
138.04575	115672
139.00508	77676
139.05357	442467	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
140.0613	62527
140.90533	96608	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
141.00217	31165
142.90236	132100
144.94142	62475
145.9677	73321
146.97556	489055	"Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2"
146.9988	107130	"Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
147.96486	120061
148.9726	346586
149.02257	522794
150.02594	29881
150.95183	113865
151.01164	73234
156.95976	75272	"Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
158.97546	153033	"Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2"
160.00671	65783
160.9725	86812
162.02225	114471
162.97028	51586	"Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O"
164.90523	28957	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
166.92078	159265	"Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3"
168.91783	153779
169.96759	134455
170.93372	92311
170.99872	49555	"Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
171.96462	118590
172.96584	51936
173.01436	545985	"Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
174.02234	93220
174.97026	110701	"Theoretical m/z 174.971745, Mass diff 0.001 (0 ppm), Formula C7H5Cl2O"
175.01137	380280	"Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2"
176.96745	101927	"Theoretical m/z 176.964073, Mass diff -0.004 (0 ppm), Formula C4H8Cl3O"
177.02713	33218
179.92857	96946
180.93637	251725	"Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3"
181.92564	158623
182.97534	471387	"Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
183.96426	75621
184.97237	241174	"Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
190.92065	311253	"Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
192.91774	562180	"Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
192.9363	263332	"Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3"
193.96751	98768
194.93336	359537	"Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4"
195.94139	66022
195.98315	239435
196.93053	110977	"Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O"
196.9911	33700	"Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2"
197.98015	105494
200.88165	95577
202.01695	41671
202.87872	137898
203.92841	160184
204.87592	152713	"Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
204.93649	94281	"Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
205.92558	187951
206.91551	32197	"Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O"
206.93344	159958
206.97527	454937	"Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
207.03131	76030
207.92264	74267
207.98317	222970
208.93094	140357	"Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
208.9723	322319	"Theoretical m/z 208.969158, Mass diff -0.004 (0 ppm), Formula C8H8Cl3"
208.99092	904294	"Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
209.98024	210769
210.92821	93068	"Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O"
210.98796	413686
211.99588	43067
212.9852	45077
213.88945	222278
214.89737	100325	"Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
215.88657	280436
216.93626	437911	"Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
217.88359	196204
217.93956	43177
218.93329	407366	"Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
219.88065	32038
219.93634	53942
220.9304	160000	"Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
224.88158	45372	"Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
225.88969	87105
226.89731	209613	"Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
227.88649	110456
228.89441	229052
229.88367	56554
229.94398	137103
230.8916	105360	"Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
231.94101	132525
233.93825	34078
234.84261	225561	"Theoretical m/z 234.843713, Mass diff 0.001 (4.7 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
234.97041	33574	"Theoretical m/z 234.971745, Mass diff 0.001 (0 ppm), Formula C12H5Cl2O"
235.978	210533
236.83964	359770
236.9861	102825	"Theoretical m/z 236.987395, Mass diff 0.001 (0 ppm), Formula C12H7Cl2O"
237.84286	36087
237.9749	136391
238.83668	242751	"Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
238.89722	84839	"Theoretical m/z 238.898335, Mass diff 0.001 (4.67 ppm), SMILES C1CC2C(C1)C(C(C2Cl)(Cl)Cl)Cl, Annotation [C8H10Cl4-7H]+, Rule of HR True"
238.98323	54561
239.88644	64740
240.83365	80023
240.89414	142373	"Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
241.88362	67872
241.90251	45786
242.89162	132763	"Theoretical m/z 242.8938, Mass diff 0.002 (0 ppm), Formula C7H3Cl4O"
242.95183	1522071	"Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
243.96028	435014
244.88899	30404
244.94887	1452671
245.95744	406255
246.94592	536318
246.96526	103157
247.85033	185761
247.95459	119682
248.85867	91519	"Theoretical m/z 248.859359, Mass diff 0.001 (2.77 ppm), SMILES C1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True"
248.94299	76580
249.84732	316553
250.89714	322065	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
251.8445	229349
252.89421	341222
253.84158	49524
253.94394	35721
254.89133	203174	"Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
254.9101	69714
255.94125	43008
256.88876	66619	"Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O"
260.85818	1681579	"Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
261.86142	106344
262.85519	2774326	"Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6"
263.85837	209532
264.85226	1781099	"Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
264.91272	34343	"Theoretical m/z 264.913975, Mass diff 0.001 (4.74 ppm), SMILES C1CC2CC1C3C2C(C(C3Cl)(Cl)Cl)Cl, Annotation [C10H12Cl4-7H]+, Rule of HR True"
265.85541	175811
266.84924	558632
266.90997	45055	"Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5"
267.85257	58086
268.84662	86841
270.94666	234867	"Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O"
271.95532	67725
272.94373	240239	"Theoretical m/z 272.940751, Mass diff -0.004 (0 ppm), Formula C9H9Cl4O"
273.95279	76133
274.87412	64168	"Theoretical m/z 274.875564, Mass diff 0.001 (0 ppm), Formula C8H4Cl5"
274.9407	91493
275.86301	36019
276.87097	98692	"Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
276.9126	260898	"Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4"
277.92047	51500
278.86786	63616	"Theoretical m/z 278.870478, Mass diff 0.002 (0 ppm), Formula C7H4Cl5O"
278.90988	279928	"Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5"
278.92828	1091216	"Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
279.93066	114150
280.90704	127742	"Theoretical m/z 280.90945, Mass diff 0.002 (0 ppm), Formula C10H5Cl4O"
280.92538	1136761
281.92822	78526
282.92242	542975
283.92624	37790
284.91962	119216
288.91266	54065	"Theoretical m/z 288.914536, Mass diff 0.001 (0 ppm), Formula C12H5Cl4"
290.91	43431
291.91748	34447
306.92306	133180	"Theoretical m/z 306.924554, Mass diff 0.001 (4.87 ppm), SMILES O1C2C1C3CC2C5C3C4(C(=C(C5(C4)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
308.92001	195815
310.91742	104240
312.88895	60486
314.90472	350922
315.93558	35849
316.90161	484119
317.93268	29112
318.89877	292555	"Theoretical m/z 318.901778, Mass diff 0.002 (0 ppm), Formula C10H8Cl5O"
320.896	92330
342.89932	191609
344.89645	305969
346.89331	198975
348.89053	60985

NAME: 4,4'-Dichlorodiphenyldichloroethylene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2171.7
PRECURSORMZ: 318.93619
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H8Cl4
INCHIKEY: UCNVFOCBFJOQAL-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 67
70.0774	155183
71.0852	103739
74.01478	124351	"Theoretical m/z 74.015103, Mass diff 0 (4.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02262	167447	"Theoretical m/z 75.022928, Mass diff 0 (4.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
84.09302	210845
85.1008	366760
87.02254	593616	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
87.52422	75802
88.03036	293922	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
92.00304	82254
98.01471	150577
98.10858	179652
99.02249	203350	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
105.01083	854421
105.51256	141673
106.00932	279741
109.99128	146876
110.98983	105478
121.9912	364487
122.49508	145299
122.9897	501122
122.999	295113	"Theoretical m/z 122.999605, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
123.4936	115675
123.99761	175720
125.03805	86432	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
126.9717	69710
137.03792	73364	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
139.97943	238095
140.97795	215446
141.97646	85041
149.02255	142683
150.04562	215113
160.00667	74849
163.05324	104871	"Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
169.96754	137050
171.96463	99955
174.04552	414589
175.05333	354240	"Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
176.06113	1549867	"Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
177.06456	229644
210.02205	749434
211.02994	238680	"Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl"
212.01906	294488
213.02696	70900
232.99092	204499	"Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
234.98775	99469
243.98271	71308
244.99086	124693	"Theoretical m/z 244.991937, Mass diff 0.001 (4.4 ppm), SMILES C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True"
245.9986	6905354
247.00192	1136909
247.99559	4411794
248.99889	683810
249.99263	738276
250.99591	112091
279.95947	364614
280.96762	545159	"Theoretical m/z 280.968616, Mass diff 0.001 (3.55 ppm), SMILES C=1C=C(C=CC=1C(=CCl)C2=CC=C(C=C2)Cl)Cl, Annotation [C14H9Cl3-H]+, Rule of HR True"
281.95651	423240
282.96472	510401
283.95361	175396
284.96176	140919
315.93582	2516906
316.93927	378792
317.9328	3247069
318.93619	500275
319.92984	1518139
320.93307	221463
321.92688	356383

NAME: Methoxychlor
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2475.7
PRECURSORMZ: 312.0289
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H15Cl3O2
INCHIKEY: IAKOZHOLGAGEJT-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 41
84.09302	143884	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.10079	182252	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
89.03818	124691	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
113.55257	241982
115.0537	262049	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
132.05632	82288	"Theoretical m/z 132.057515, Mass diff 0.001 (0 ppm), Formula C9H8O"
139.05351	121994	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
141.0692	281902	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
151.05345	97496	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.06126	507600
153.06911	373220	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
165.06905	282003	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
169.0639	414728	"Theoretical m/z 169.06534, Mass diff 0.001 (0 ppm), Formula C12H9O"
180.05606	89121
181.06383	288896	"Theoretical m/z 181.06534, Mass diff 0.001 (0 ppm), Formula C13H9O"
182.07176	104284	"Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O"
183.07947	100629	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
184.08731	255718
195.07942	381974
196.08725	443373
197.05873	241474	"Theoretical m/z 197.060255, Mass diff 0.001 (0 ppm), Formula C13H9O2"
209.01056	93357	"Theoretical m/z 209.01361, Mass diff 0.003 (0 ppm), Formula C8H11Cl2O2"
209.05879	88237	"Theoretical m/z 209.060255, Mass diff 0.001 (0 ppm), Formula C14H9O2"
211.07436	118082	"Theoretical m/z 211.075357, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-3H]+, Rule of HR True"
212.08218	617200	"Theoretical m/z 212.083182, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
213.08527	93160
223.0743	223612	"Theoretical m/z 223.075905, Mass diff 0.001 (0 ppm), Formula C15H11O2"
224.08241	172225	"Theoretical m/z 224.08373, Mass diff 0.001 (0 ppm), Formula C15H12O2"
225.04186	138854	"Theoretical m/z 225.04491, Mass diff 0.003 (0 ppm), Formula C9H15Cl2O2"
227.10552	8196691
228.10883	1319270
229.11247	100503
238.09766	325510
239.10605	218038	"Theoretical m/z 239.107205, Mass diff 0.001 (0 ppm), Formula C16H15O2"
240.1142	128209
259.05084	105538	"Theoretical m/z 259.052582, Mass diff 0.001 (0 ppm), Formula C15H12ClO2"
273.06659	88608	"Theoretical m/z 273.067682, Mass diff 0.001 (4 ppm), SMILES O(C1=CC=C(C=C1)C(C2=CC=C(OC)C=C2)CCl)C, Annotation [C16H17ClO2-3H]+, Rule of HR True"
274.0744	453106
275.07715	106237
276.07126	151557
308.0351	117140

NAME: 4,4'-Dichlorodiphenyldichloroethane
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2264.4
PRECURSORMZ: 319.92914
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10Cl4
INCHIKEY: AHJKRLASYNVKDZ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 60
70.0774	151389	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.0852	129111	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
74.01475	68182	"Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02264	182423	"Theoretical m/z 75.022928, Mass diff 0 (3.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03825	64244	"Theoretical m/z 77.038578, Mass diff 0 (4.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
81.5265	166685
84.09302	190393
85.1008	446252
86.10413	67800
87.02257	146372	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03038	403611	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03819	56414	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
95.08514	53346	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.03342	186005
98.10858	112486
99.02248	94026	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
99.11639	128040
99.51475	92305
102.04595	106287	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
105.01081	56373
122.99899	67438	"Theoretical m/z 122.999605, Mass diff 0.001 (5 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
129.06924	70217	"Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
133.01288	111729
136.00679	156501
137.0146	124047	"Theoretical m/z 137.015803, Mass diff 0.001 (0 ppm), Formula C8H6Cl"
138.0038	78206
139.05359	89350	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
149.0226	73457
150.04558	102389
151.05347	66617	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
163.05339	324842	"Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
164.0612	334224
165.06903	2093894	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
166.0724	298921
174.04549	69127
175.05331	65993	"Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
176.06111	530616	"Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
177.06892	203756	"Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9"
178.07678	301863	"Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10"
179.08009	57635
199.02988	760084
200.03772	592682
201.02693	324644	"Theoretical m/z 201.023781, Mass diff -0.004 (0 ppm), Formula C10H11Cl2"
202.0348	196313
212.03769	790094
213.04096	144431
214.03473	220219
232.99081	53460	"Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
235.00647	5249044	"Theoretical m/z 235.007587, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
236.00978	741282
237.00345	3400773
238.00678	450368
239.00049	580053
240.00397	75159
245.99864	115654
247.00679	128937	"Theoretical m/z 247.007577, Mass diff 0.001 (3.19 ppm), SMILES C=1C=C(C=CC=1C(C2=CC=C(C=C2)Cl)C)Cl, Annotation [C14H12Cl2-3H]+, Rule of HR True"
247.99574	149639
249.00384	96025
281.97519	258360
283.9722	246609

NAME: 4,4'-Dichlorodiphenyltrichloroethane 
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2348.1
PRECURSORMZ: 321.927
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H9Cl5
INCHIKEY: YVGGHNCTFXOJCH-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 68
70.0774	182479
71.0852	132671
74.01475	112989	"Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
75.02261	249224	"Theoretical m/z 75.022928, Mass diff 0 (4.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
81.5265	211116
84.09302	213187
85.10079	350260
87.02257	323830	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03037	540792	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
93.0109	90285
96.03341	257532
98.01468	97101
99.02249	206797	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
99.51475	104288
105.01083	313854
106.00937	201332
106.01862	86757
111.02238	86741	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
122.99902	285655	"Theoretical m/z 122.999605, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
123.99752	121356
136.00679	346716
137.03801	122636	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
138.00385	155373
149.0226	113058
150.04568	172668
151.05348	83713	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
163.05336	532502	"Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
164.06113	494066
165.06903	3201406	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
166.0724	466219
169.96754	97882
170.97536	100060	"Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
172.97228	105234	"Theoretical m/z 172.969158, Mass diff -0.004 (0 ppm), Formula C5H8Cl3"
174.04552	182006
175.05319	165950	"Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
176.06111	992239	"Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
177.06905	259892	"Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9"
178.07666	128711
199.02988	1171017
200.03772	933564
201.02692	489479
202.03476	307637
210.02211	207521
211.02995	86870	"Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl"
212.03767	1230874
213.04086	190921
214.03471	386574
232.99083	85850	"Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
235.00645	8248009	"Theoretical m/z 235.007587, Mass diff 0.001 (4.84 ppm), SMILES C1=CC=C(C(=C1)CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
236.00978	1156442
237.00345	5374692
238.00676	755042
239.00047	904912
240.004	128646
245.9986	1363760
247.0018	283697
247.9956	913012
249.00378	187348
249.99268	156837
280.9675	176132	"Theoretical m/z 280.968622, Mass diff 0.001 (3.99 ppm), SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)CCl)Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"
281.97528	376584
282.96439	220321
283.97238	316434
284.96204	90331
285.96973	96242
315.93585	257069
317.93283	336227
319.92996	159697

NAME: Tris(4-tert-butylphenyl) phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3270.927
PRECURSORMZ: 494.25787
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C30H39O4P
INCHIKEY: LORSVOJSXMHDHF-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 36
77.03858	1168030	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
91.05426	4305622	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
103.05425	961852	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06992	1375163	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04916	3177476	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05423	4499365	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06202	1293889	"Theoretical m/z 116.062054, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
117.06986	1626805	"Theoretical m/z 117.069879, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
121.10117	980518	"Theoretical m/z 121.101179, Mass diff 0 (0.07 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
121.69753	1240532
135.08041	2481456	"Theoretical m/z 135.080448, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
153.00992	1526436	"Theoretical m/z 153.010541, Mass diff 0 (0 ppm), Formula C7H6O2P"
169.00479	950106	"Theoretical m/z 169.005456, Mass diff 0 (0 ppm), Formula C7H6O3P"
178.07759	1639251	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.02554	953625	"Theoretical m/z 179.025649, Mass diff 0 (0.61 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True"
181.04117	1788671	"Theoretical m/z 181.041299, Mass diff 0 (0.71 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True"
183.05043	2025380
197.06607	2711555
204.07393	1848583
211.11163	1055548	"Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
215.02559	1054205	"Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
218.08957	1289991
232.10521	8888271
232.6069	2683820
339.07782	1064418	"Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P"
367.10916	11536858	"Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
368.11252	2654296
407.14062	3774163	"Theoretical m/z 407.141221, Mass diff 0 (0 ppm), Formula C24H24O4P"
408.14423	1050314
423.17215	5022270	"Theoretical m/z 423.171985, Mass diff 0 (0.39 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C25H29O4P-H]+, Rule of HR True"
424.17554	1349647
479.23438	87523200	"Theoretical m/z 479.234577, Mass diff 0 (0.41 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C29H37O4P-H]+, Rule of HR True"
480.2377	28076012
481.24066	4730916
494.25787	11570139	"Theoretical m/z 494.258057, Mass diff 0 (0.38 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C30H39O4P]+, Rule of HR False"
495.26129	3773766

NAME: Tri-n-butyl-phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1628.1
PRECURSORMZ: 212.11266
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H27O4P
INCHIKEY: STCOOQWBFONSKY-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCOP(=O)(OCCCC)OCCCC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
80.97363	807819	"Theoretical m/z 80.973606, Mass diff 0 (0.3 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
81.98147	910267
98.98419	68846616	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
110.9842	1149639	"Theoretical m/z 110.98472, Mass diff 0 (0 ppm), Formula CH4O4P"
112.99982	1453962	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
124.99983	4417554	"Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
127.01547	1074788	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
137.03622	2686649	"Theoretical m/z 137.036213, Mass diff 0 (0.05 ppm), SMILES O=P(O)OCCCC, Annotation [C4H11O3P-H]+, Rule of HR True"
155.04668	4314190	"Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(O)(O)OCCCC, Annotation [C4H11O4P+H]+, Rule of HR True"
211.10933	1505282	"Theoretical m/z 211.109373, Mass diff 0 (0.2 ppm), SMILES O=P(O)(OCCCC)OCCCC, Annotation [C8H19O4P+H]+, Rule of HR True"

NAME: Tris(1,3-dichloro-2-propyl)phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2338.5
PRECURSORMZ: 396.90875
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H15Cl6O4P
INCHIKEY: ASLWPAWFJZFCKF-UHFFFAOYSA-N
INCHI: 
SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 52
74.99965	6319492	"Theoretical m/z 74.999605, Mass diff 0 (0.61 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
76.00298	266814
76.99667	2874813
78.99454	285915	"Theoretical m/z 78.994518, Mass diff 0 (0.28 ppm), SMILES OCCCl, Annotation [C2H5ClO-H]+, Rule of HR True"
80.97364	925590	"Theoretical m/z 80.973606, Mass diff 0 (0.42 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
81.06992	193301	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.9449	503876	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
84.94202	248063
98.9842	16620463	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
100.98846	210744
110.97624	283831	"Theoretical m/z 110.976284, Mass diff 0 (0.39 ppm), SMILES C(CCl)CCl, Annotation [C3H6Cl2-H]+, Rule of HR True"
116.9503	914313	"Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
118.94738	355035	"Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
122.98415	779259	"Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P"
134.98419	282861	"Theoretical m/z 134.98472, Mass diff 0 (0 ppm), Formula C3H4O4P"
136.99983	1463100	"Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P"
140.99475	454191	"Theoretical m/z 140.995461, Mass diff 0 (0 ppm), Formula C3H6ClO4"
154.96587	3798854	"Theoretical m/z 154.965936, Mass diff 0 (0.43 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-3H]+, Rule of HR True"
156.96295	1237961	"Theoretical m/z 156.96118, Mass diff -0.002 (0 ppm), Formula C7H3Cl2"
158.96078	3250422	"Theoretical m/z 158.961398, Mass diff 0 (0 ppm), Formula C2H5ClO4P"
160.95784	1065140	"Theoretical m/z 160.956095, Mass diff -0.002 (0 ppm), Formula C6H3Cl2O"
172.97647	508938	"Theoretical m/z 172.977048, Mass diff 0 (0 ppm), Formula C3H7ClO4P"
174.97357	183462	"Theoretical m/z 174.971745, Mass diff -0.002 (0 ppm), Formula C7H5Cl2O"
190.94252	10967628	"Theoretical m/z 190.942615, Mass diff 0 (0.5 ppm), SMILES O=P(O)OC(CCl)CCl, Annotation [C3H7Cl2O3P-H]+, Rule of HR True"
191.94583	329078
192.93956	7090506	"Theoretical m/z 192.937858, Mass diff -0.002 (0 ppm), Formula C7H4Cl3"
193.94292	210495
194.93662	1143432
208.95316	4753342	"Theoretical m/z 208.953184, Mass diff 0 (0.12 ppm), SMILES O=P(O)(O)OC(CCl)CCl, Annotation [C3H7Cl2O4P+H]+, Rule of HR True"
210.95018	3065885	"Theoretical m/z 210.948423, Mass diff -0.002 (0 ppm), Formula C7H6Cl3O"
212.94724	509498
246.9688	261515	"Theoretical m/z 246.969376, Mass diff 0 (0 ppm), Formula C6H10Cl2O4P"
248.96585	186840	"Theoretical m/z 248.963896, Mass diff -0.003 (0 ppm), Formula C9H8Cl2O2P"
268.92993	3830139	"Theoretical m/z 268.929859, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCCl)OC(CCl)CCl, Annotation [C5H10Cl3O4P-H]+, Rule of HR True"
269.93341	183181
270.92697	3698660	"Theoretical m/z 270.925101, Mass diff -0.002 (0 ppm), Formula C9H7Cl4O"
271.93036	211668
272.92404	1211688	"Theoretical m/z 272.925494, Mass diff 0.001 (0 ppm), Formula C5H9Cl4O4"
300.91162	231363	"Theoretical m/z 300.911609, Mass diff 0 (0.04 ppm), SMILES O=P(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O3P-H]+, Rule of HR True"
302.90863	295260	"Theoretical m/z 302.906687, Mass diff -0.002 (0 ppm), Formula C9H8Cl4OP"
318.92209	1010514	"Theoretical m/z 318.922193, Mass diff 0 (0.32 ppm), SMILES O=P(O)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O4P+H]+, Rule of HR True"
320.9191	1305208	"Theoretical m/z 320.917252, Mass diff -0.002 (0 ppm), Formula C9H10Cl4O2P"
322.91614	666370
358.93481	172166
378.89883	3685283	"Theoretical m/z 378.898853, Mass diff 0 (0.06 ppm), SMILES O=P(OCCCl)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C8H14Cl5O4P-H]+, Rule of HR True"
379.90225	293395
380.89584	5874010
381.89929	523402
382.89285	3766356	"Theoretical m/z 382.8945, Mass diff 0.001 (0 ppm), Formula C8H13Cl6O4"
383.89627	335770
384.88989	1170477
386.8865	186789

NAME: Tri-o-cresyl phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2611.2
PRECURSORMZ: 368.11697
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H21O4P
INCHIKEY: YSMRWXYRXBRSND-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 62
77.0386	3494679	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04644	1535856	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05425	1748019	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
80.06206	328894	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
89.0386	5859728	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04646	3338974	"Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05425	9077754	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05761	770115
104.06208	1014535	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.03354	984189	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
107.04916	5251498	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05698	1722634	"Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O]+, Rule of HR False"
109.10123	313558	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
115.05421	288596	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
121.06477	431035	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
136.00728	484156
141.06982	293847	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
152.00211	410917
152.06197	904897
153.00996	426305	"Theoretical m/z 153.009988, Mass diff 0 (0.18 ppm), SMILES O=POC1=CC=CC=C1C, Annotation [C7H9O2P-3H]+, Rule of HR True"
153.06976	677892	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07759	387554
164.06201	428268
165.06981	28852984	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.0731	5465256
167.07645	538572
167.08539	809008	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
169.00481	965287	"Theoretical m/z 169.004907, Mass diff 0 (0.57 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-3H]+, Rule of HR True"
169.10109	314145	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.01262	1193316
171.02045	319652	"Theoretical m/z 171.020557, Mass diff 0 (0.63 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-H]+, Rule of HR True"
176.06198	418268	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06976	554028	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.07764	9948807	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08536	14770896	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.09316	11547756
181.10094	14969989	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
182.10437	2780407
183.0802	487897	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
184.99971	576992	"Theoretical m/z 184.999826, Mass diff 0 (0.63 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-3H]+, Rule of HR True"
187.01535	636511	"Theoretical m/z 187.015476, Mass diff 0 (0.67 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-H]+, Rule of HR True"
189.03099	5425252	"Theoretical m/z 189.031126, Mass diff 0 (0.72 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P+H]+, Rule of HR True"
190.03432	360507
195.08031	1563842	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
196.08815	409962
197.09598	2090891	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
198.09938	321514
243.05695	333569	"Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
255.117	375398	"Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
259.05194	831835	"Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
261.06754	3042662	"Theoretical m/z 261.067524, Mass diff 0 (0.06 ppm), SMILES O=P(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O3P-H]+, Rule of HR True"
262.07083	450594
263.04681	441532	"Theoretical m/z 263.046772, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C, Annotation [C13H13O4P-H]+, Rule of HR True"
275.04688	1005385	"Theoretical m/z 275.04732, Mass diff 0 (0 ppm), Formula C14H12O4P"
277.06238	13086023	"Theoretical m/z 277.062427, Mass diff 0 (0.17 ppm), SMILES O=P(O)(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O4P-H]+, Rule of HR True"
278.06574	1981079
353.09357	1792826	"Theoretical m/z 353.093738, Mass diff 0 (0.48 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C20H19O4P-H]+, Rule of HR True"
354.09705	381944
367.10919	1564188	"Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
368.11697	15393759	"Theoretical m/z 368.117188, Mass diff 0 (0.59 ppm), SMILES O=P(OC1=CC=CC=C1C)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C21H21O4P]+, Rule of HR False"
369.12039	3486078
370.12308	466094

NAME: Tri-m-cresyl phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2686.6
PRECURSORMZ: 368.1161
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H21O4P
INCHIKEY: RMLPZKRPSQVRAB-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 50
77.03859	2783231	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04645	1165778	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05425	1432969	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
89.0386	3256082	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04646	2508498	"Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05426	6381658	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05762	578392
105.06993	499457	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04917	1988785	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05698	1726781	"Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False"
152.06198	835536
153.00995	865611	"Theoretical m/z 153.009988, Mass diff 0 (0.25 ppm), SMILES O=POC1=CC=CC(=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True"
153.06981	914124	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07758	529340
155.08543	600169	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
165.06981	12478272	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07317	2421268
167.08543	506740	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
178.07762	3525912	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08534	3975984	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.0932	2449290
181.06467	2313755	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
182.0725	2277444	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
183.08032	2480166	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
195.08034	2291041	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
196.08818	2531531
197.09598	2784015	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
198.10382	2481409
239.0855	659276	"Theoretical m/z 239.086075, Mass diff 0 (0 ppm), Formula C19H11"
240.09375	570012
242.04922	912943
243.05696	6872702	"Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
244.06024	1045748
245.03615	451218	"Theoretical m/z 245.036203, Mass diff 0 (0.22 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC(=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True"
254.10941	603830
255.11702	1555755	"Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
256.12491	449362
259.05191	1073709	"Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
260.05981	3042942
261.06769	6149880	"Theoretical m/z 261.067524, Mass diff 0 (0.64 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True"
262.07095	971911
269.1326	607443	"Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17"
270.14117	480006
277.06247	2045323	"Theoretical m/z 277.062427, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True"
349.09869	464303	"Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P"
353.09351	1297450	"Theoretical m/z 353.093738, Mass diff 0 (0.65 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C20H19O4P-H]+, Rule of HR True"
367.10922	33673500	"Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
368.11612	43129092	"Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C21H21O4P]+, Rule of HR False"
369.1203	8546677
370.12341	1102735

NAME: Tri-p-cresyl-phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2784
PRECURSORMZ: 368.1161
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H21O4P
INCHIKEY: BOSMZFBHAYFUBJ-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 51
77.0386	4740964	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04645	1433482	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05426	3240402	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
80.06208	553811	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
89.03861	2214847	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04647	2739229	"Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05427	5394835	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05762	433858
105.06995	498872	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04917	5816404	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05698	3868492	"Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O]+, Rule of HR False"
109.10123	490203	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
152.062	451952
153.00993	1065027	"Theoretical m/z 153.009988, Mass diff 0 (0.38 ppm), SMILES O=POC1=CC=C(C=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True"
153.06982	663407	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.01773	549450
154.07762	435651
155.08545	647147	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
165.06984	8800424	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07321	1589152
178.07765	1118062	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08542	2416409	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.09328	1180659
181.10106	3016458	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
182.07251	3178341	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
183.08034	2899404	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
195.08035	1959158	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
196.0882	2056757
197.09602	2925162	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
198.10384	3994281
199.10712	577494
242.04915	867482
243.05698	5912826	"Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
244.06026	855933
245.03621	478028	"Theoretical m/z 245.036203, Mass diff 0 (0.03 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=C(C=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True"
255.11694	1256459	"Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
256.12567	523328
259.05197	1047278	"Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
260.05981	4124730
261.06781	5900609	"Theoretical m/z 261.067524, Mass diff 0 (1.1 ppm), SMILES O=P(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True"
262.07105	944784
269.13251	450989	"Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17"
270.14072	791455
271.1492	551028
272.11993	453413
277.0625	2041121	"Theoretical m/z 277.062427, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True"
349.09872	625407	"Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P"
367.10925	36281296	"Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
368.11612	42759864	"Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=C(C=C1)C)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, Annotation [C21H21O4P]+, Rule of HR False"
369.12039	8337442
370.12335	1082493

NAME: Isodecyl diphenyl phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2427
PRECURSORMZ: 363.1669
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H31O4P
INCHIKEY: RYUJRXVZSJCHDZ-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
77.03855	2499103	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
94.04136	10194865	"Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04916	1519441	"Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
141.06985	1669637	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
152.06198	2144261
153.06978	1638001	"Theoretical m/z 153.067503, Mass diff 0.002 (14.88 ppm), SMILES O=P(O)OCCCCC, Annotation [C5H13O3P+H]+, Rule of HR True"
165.06982	918527	"Theoretical m/z 165.067508, Mass diff 0.002 (14 ppm), SMILES O=P(O)OCCCCCC, Annotation [C6H15O3P-H]+, Rule of HR True"
168.0569	1776372
169.06468	3998676	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
170.07246	6838194
171.07593	909988
215.0256	1690499	"Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
232.02838	3407948
233.03654	1667788	"Theoretical m/z 233.036213, Mass diff 0 (1.41 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
249.03124	18594042	"Theoretical m/z 249.031131, Mass diff 0 (0.44 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True"
250.03941	10756126
251.04658	85042600	"Theoretical m/z 251.046781, Mass diff 0 (0.8 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P+H]+, Rule of HR True"
252.04996	11093318
253.05235	935388

NAME: Tris(isopropylphenyl)phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2815.1
PRECURSORMZ: 452.21115
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C27H33O4P
INCHIKEY: LIPMRGQQBZJCTM-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 81
77.0386	3450746	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04645	3080660	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05427	957533	"Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
89.03864	417755	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05428	13224606	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05763	1151291
95.08559	650615	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
102.04647	914870	"Theoretical m/z 102.046398, Mass diff 0 (0.7 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05427	5533993	"Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.0621	1039336	"Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False"
105.06994	858845	"Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
107.04919	1420680	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05427	6471874	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0621	1188805	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06991	24202614	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07766	27168344
119.08108	3232646
121.0648	1194070	"Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
128.06206	291751	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
135.08046	346378	"Theoretical m/z 135.080448, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
137.01512	396162	"Theoretical m/z 137.015626, Mass diff 0 (0 ppm), Formula C7H6OP"
149.01508	867349	"Theoretical m/z 149.015626, Mass diff 0 (0 ppm), Formula C8H6OP"
152.06198	282289
163.03067	282956	"Theoretical m/z 163.03073, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=CC=C1C(C)C)P, Annotation [C9H13OP-5H]+, Rule of HR True"
165.01	1607036	"Theoretical m/z 165.009994, Mass diff 0 (0.04 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-5H]+, Rule of HR True"
165.06985	663285	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.02554	277988	"Theoretical m/z 167.025644, Mass diff 0 (0.62 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-3H]+, Rule of HR True"
175.01543	2959395	"Theoretical m/z 175.01602, Mass diff 0 (0 ppm), Formula C6H8O4P"
176.01883	340529
178.07764	1661417	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.02557	762467	"Theoretical m/z 179.025649, Mass diff 0 (0.44 ppm), SMILES OPOC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True"
179.08546	676161	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
181.04118	434942	"Theoretical m/z 181.041299, Mass diff 0 (0.66 ppm), SMILES O=POC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True"
183.02048	689989	"Theoretical m/z 183.020562, Mass diff 0 (0.45 ppm), SMILES O=P(O)OC1=CC=CC=C1CC, Annotation [C8H11O3P-3H]+, Rule of HR True"
187.01541	717807	"Theoretical m/z 187.01602, Mass diff 0 (0 ppm), Formula C7H8O4P"
189.06978	305275	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
191.0855	279793	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
197.03613	602466	"Theoretical m/z 197.036203, Mass diff 0 (0.37 ppm), SMILES O=P(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O3P-3H]+, Rule of HR True"
201.03108	639268	"Theoretical m/z 201.03167, Mass diff 0 (0 ppm), Formula C8H10O4P"
202.07764	328281
203.08556	349631	"Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11"
207.03235	322437	"Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P"
215.04675	1218875	"Theoretical m/z 215.046772, Mass diff 0 (0.1 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P-H]+, Rule of HR True"
216.05486	482123
217.06256	360863	"Theoretical m/z 217.062422, Mass diff 0 (0.64 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P+H]+, Rule of HR True"
221.13248	501144	"Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
233.03615	305493	"Theoretical m/z 233.036213, Mass diff 0 (0.27 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
251.04678	21932574	"Theoretical m/z 251.04732, Mass diff 0 (0 ppm), Formula C12H12O4P"
252.05012	2855676
253.01677	382926	"Theoretical m/z 253.020712, Mass diff 0.003 (0 ppm), Formula C18H6P"
253.05264	293467
259.05179	304053	"Theoretical m/z 259.051874, Mass diff 0 (0.32 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2CC, Annotation [C14H15O3P-3H]+, Rule of HR True"
263.04688	928093	"Theoretical m/z 263.04732, Mass diff 0 (0 ppm), Formula C13H12O4P"
273.0676	383674	"Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-3H]+, Rule of HR True"
275.08325	425891	"Theoretical m/z 275.083149, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-H]+, Rule of HR True"
277.06247	1949658	"Theoretical m/z 277.062971, Mass diff 0 (0 ppm), Formula C14H14O4P"
278.06586	291326
291.07816	4267927	"Theoretical m/z 291.078083, Mass diff 0 (0.27 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P-H]+, Rule of HR True"
292.08115	657837
293.09375	13063202	"Theoretical m/z 293.093733, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P+H]+, Rule of HR True"
294.09714	2060924
319.10928	823723	"Theoretical m/z 319.109363, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=CC=C1CC)OC2=CC=CC=C2C(C)C, Annotation [C17H21O4P-H]+, Rule of HR True"
333.12509	641309	"Theoretical m/z 333.125019, Mass diff 0 (0.21 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P-H]+, Rule of HR True"
334.13287	2535410
335.14069	6414896	"Theoretical m/z 335.140669, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P+H]+, Rule of HR True"
336.14407	1273701
339.07779	463263	"Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P"
353.09363	1960799	"Theoretical m/z 353.094271, Mass diff 0 (0 ppm), Formula C20H18O4P"
354.09692	441284
367.10922	3550423	"Theoretical m/z 367.109363, Mass diff 0 (0.39 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C, Annotation [C21H21O4P-H]+, Rule of HR True"
368.11255	636351
395.14075	1419052	"Theoretical m/z 395.140674, Mass diff 0 (0.19 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2CC)OC3=CC=CC=C3C(C)C, Annotation [C23H25O4P-H]+, Rule of HR True"
396.1441	370318
409.15643	4558995	"Theoretical m/z 409.15633, Mass diff 0 (0.24 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C24H27O4P-H]+, Rule of HR True"
410.15988	1294382
437.18768	897576	"Theoretical m/z 437.18761, Mass diff 0 (0.16 ppm), SMILES O=P(OC1=CC=CC=C1CC)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C26H31O4P-H]+, Rule of HR True"
438.19113	272693
451.20325	285116	"Theoretical m/z 451.203821, Mass diff 0 (0 ppm), Formula C27H32O4P"
452.21115	17129024	"Theoretical m/z 452.211091, Mass diff 0 (0.13 ppm), SMILES O=P(OC1=CC=CC=C1C(C)C)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C27H33O4P]+, Rule of HR False"
453.21454	5109428
454.21759	749084

NAME: Tris(3,5-xylenyl)phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2906.4
PRECURSORMZ: 410.164
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C24H27O4P
INCHIKEY: LLPMAOBOEQFPRE-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 52
77.0386	4767104	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04645	2568310	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05426	3256791	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
91.05428	5317520	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.0621	814564	"Theoretical m/z 92.062051, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
93.06996	551958	"Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
103.05427	4462563	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06208	1767901	"Theoretical m/z 104.062048, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
105.06994	2332089	"Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True"
107.04919	1721737	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
121.06481	1812476	"Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
122.07261	1513956	"Theoretical m/z 122.072617, Mass diff 0 (0.06 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O]+, Rule of HR False"
165.06982	1050929	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.0256	1025545	"Theoretical m/z 167.025644, Mass diff 0 (0.26 ppm), SMILES O=POC1=CC(=CC(=C1)C)C, Annotation [C8H11O2P-3H]+, Rule of HR True"
167.08545	466909	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
178.07762	4947106	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08548	2131486	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
183.02051	550958	"Theoretical m/z 183.020562, Mass diff 0 (0.29 ppm), SMILES O=P(O)OC1=CC(=CC(=C1)C)C, Annotation [C8H11O3P-3H]+, Rule of HR True"
183.11676	479029	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
191.08546	1872235	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
192.09326	4091350
193.10109	16903662	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
194.10445	3243760
195.08035	1432632	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
206.10902	949441
207.03235	554753	"Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P"
207.11684	3239182	"Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
208.1247	4550594
209.09604	2825554	"Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
210.10399	1760278
211.1118	1299782	"Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
223.11172	892637	"Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O"
224.11977	1152905
225.12766	971540	"Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
267.1171	557869	"Theoretical m/z 267.117375, Mass diff 0 (0 ppm), Formula C21H15"
271.08835	3242814	"Theoretical m/z 271.08825, Mass diff 0 (0.37 ppm), SMILES O(C1=CC(=CC(=C1)C)C)POC2=CC(=CC(=C2)C)C, Annotation [C16H19O2P-3H]+, Rule of HR True"
272.09174	534126
273.0676	727041	"Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC(=CC(=C2)C)C, Annotation [C15H17O3P-3H]+, Rule of HR True"
281.13251	551412	"Theoretical m/z 281.133026, Mass diff 0 (0 ppm), Formula C22H17"
282.14066	1251346
288.09149	572558
289.09894	2937250	"Theoretical m/z 289.098804, Mass diff 0 (0.47 ppm), SMILES O=P(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O3P-H]+, Rule of HR True"
290.10226	611579
297.16385	977692	"Theoretical m/z 297.164326, Mass diff 0 (0 ppm), Formula C23H21"
304.08597	957418
305.09378	2339600	"Theoretical m/z 305.093738, Mass diff 0 (0.14 ppm), SMILES O=P(O)(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O4P-H]+, Rule of HR True"
395.14069	9341434	"Theoretical m/z 395.140674, Mass diff 0 (0.04 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C23H25O4P-H]+, Rule of HR True"
396.1441	2312125
409.15646	5970610	"Theoretical m/z 409.156871, Mass diff 0 (0 ppm), Formula C24H26O4P"
410.16403	45385564	"Theoretical m/z 410.164155, Mass diff 0 (0.3 ppm), SMILES O=P(OC=1C=C(C=C(C=1)C)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C24H27O4P]+, Rule of HR False"
411.16754	11644697
412.17053	1734557

NAME: Tris(2-butoxyethyl) phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2407
PRECURSORMZ: 356.19128
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H39O7P
INCHIKEY: WTLBZVNBAKMVDP-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 39
80.97365	319202	"Theoretical m/z 80.973606, Mass diff 0 (0.55 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
81.98147	378463
83.08555	826401	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
85.06482	7286647	"Theoretical m/z 85.06479, Mass diff 0 (0.35 ppm), SMILES O(CC)CCC, Annotation [C5H12O-3H]+, Rule of HR True"
86.06816	398544
98.9842	5948651	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
100.08831	189091
101.09615	1468209	"Theoretical m/z 101.096088, Mass diff 0 (0.61 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-H]+, Rule of HR True"
107.9971	243091
111.99204	182463
112.99983	1317284	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
122.98419	286767	"Theoretical m/z 122.98417, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-3H]+, Rule of HR True"
124.99984	10607942	"Theoretical m/z 124.99982, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-H]+, Rule of HR True"
126.00324	295113
127.01546	2276123	"Theoretical m/z 127.01547, Mass diff 0 (0.08 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True"
139.01549	819112	"Theoretical m/z 139.015476, Mass diff 0 (0.1 ppm), SMILES O=P(O)OCCOC, Annotation [C3H9O4P-H]+, Rule of HR True"
140.99474	476887	"Theoretical m/z 140.995285, Mass diff 0 (0 ppm), Formula C2H6O5P"
143.01039	873638	"Theoretical m/z 143.010935, Mass diff 0 (0 ppm), Formula C2H8O5P"
153.03105	2956548	"Theoretical m/z 153.031131, Mass diff 0 (0.53 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P-H]+, Rule of HR True"
154.03886	675470
155.0103	2033937	"Theoretical m/z 155.010935, Mass diff 0 (0 ppm), Formula C3H8O5P"
155.04668	548752	"Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P+H]+, Rule of HR True"
167.03384	128117	"Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
171.04161	404225	"Theoretical m/z 171.041685, Mass diff 0 (0.44 ppm), SMILES O=P(OCCO)OCCO, Annotation [C4H11O5P+H]+, Rule of HR True"
181.0623	225729	"Theoretical m/z 181.062427, Mass diff 0 (0.7 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P-H]+, Rule of HR True"
182.07018	113260	"Theoretical m/z 182.070252, Mass diff 0 (0.4 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P]+, Rule of HR False"
197.05724	126881	"Theoretical m/z 197.057346, Mass diff 0 (0.54 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P-H]+, Rule of HR True"
199.07289	3893596	"Theoretical m/z 199.072996, Mass diff 0 (0.53 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P+H]+, Rule of HR True"
200.07626	232149
213.08852	212882	"Theoretical m/z 213.088636, Mass diff 0 (0.55 ppm), SMILES O=P(O)(OC)OCCOCCCC, Annotation [C7H17O5P+H]+, Rule of HR True"
225.08861	702368	"Theoretical m/z 225.088642, Mass diff 0 (0.14 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P-H]+, Rule of HR True"
227.10425	1205225	"Theoretical m/z 227.104292, Mass diff 0 (0.18 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P+H]+, Rule of HR True"
243.09918	291530	"Theoretical m/z 243.099211, Mass diff 0 (0.13 ppm), SMILES O=P(O)(OCCO)OCCOCCCC, Annotation [C8H19O6P+H]+, Rule of HR True"
253.11993	475220	"Theoretical m/z 253.119938, Mass diff 0 (0.03 ppm), SMILES O=P(OCCOCC)OCCOCCCC, Annotation [C10H23O5P-H]+, Rule of HR True"
255.0992	645179	"Theoretical m/z 255.099201, Mass diff 0 (0 ppm), SMILES O=P(O)(OCCOC)OCCOCCCC, Annotation [C9H21O6P-H]+, Rule of HR True"
271.13055	207345	"Theoretical m/z 271.130506, Mass diff 0 (0.16 ppm), SMILES O=P(OC)(OCCOC)OCCOCCCC, Annotation [C10H23O6P+H]+, Rule of HR True"
299.16174	2118370	"Theoretical m/z 299.161817, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCOCCCC)OCCOCCCC, Annotation [C12H27O6P+H]+, Rule of HR True"
300.16507	274983
355.18796	132619	"Theoretical m/z 355.188007, Mass diff 0 (0.13 ppm), SMILES O=P(OCCOC)(OCCOCCCC)OCCOCCCC, Annotation [C15H33O7P-H]+, Rule of HR True"

NAME: Tris(2-chloroethyl) phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1756
PRECURSORMZ: 281.05115
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C6H12Cl3O4P
INCHIKEY: HQUQLFOMPYWACS-UHFFFAOYSA-N
INCHI: 
SMILES: C(CCl)OP(=O)(OCCCl)OCCCl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 42
71.08556	74461	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
77.0386	64628	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
80.97366	586863	"Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
89.0153	208928	"Theoretical m/z 89.015803, Mass diff 0 (0 ppm), Formula C4H6Cl"
91.01237	85916
92.97369	72229	"Theoretical m/z 92.973611, Mass diff 0 (0.85 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-3H]+, Rule of HR True"
98.9842	4482454	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
116.95029	3770588	"Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
118.94737	1215390	"Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
122.98422	64591	"Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P"
123.99202	78815	"Theoretical m/z 123.992545, Mass diff 0 (0 ppm), Formula C2H5O4P"
124.99984	2971873	"Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
126.0032	63270
134.91643	245552	"Theoretical m/z 134.916946, Mass diff 0 (0 ppm), Formula H2Cl2O2P"
136.91347	172618	"Theoretical m/z 136.911467, Mass diff -0.003 (0 ppm), Formula C3Cl2P"
142.96594	5026030	"Theoretical m/z 142.965931, Mass diff 0 (0.07 ppm), SMILES O=P(O)OCCCl, Annotation [C2H6ClO3P-H]+, Rule of HR True"
143.96932	101016
144.96297	1636458	"Theoretical m/z 144.96118, Mass diff -0.002 (0 ppm), Formula C6H3Cl2"
160.97646	2289872	"Theoretical m/z 160.976499, Mass diff 0 (0.25 ppm), SMILES O=P(O)(O)OCCCl, Annotation [C2H6ClO4P+H]+, Rule of HR True"
162.9735	747365	"Theoretical m/z 162.971745, Mass diff -0.002 (0 ppm), Formula C6H5Cl2O"
186.99208	3119233	"Theoretical m/z 186.992145, Mass diff 0 (0.35 ppm), SMILES O=P(O)(OCC)OCCCl, Annotation [C4H10ClO4P-H]+, Rule of HR True"
187.99542	124525
188.98912	1009891
204.95825	2480712	"Theoretical m/z 204.958271, Mass diff 0 (0.1 ppm), SMILES O=P(OCCCl)OCCCl, Annotation [C4H9Cl2O3P-H]+, Rule of HR True"
205.96164	103497
206.95528	1570275
207.03236	73355
208.95238	248674
213.00775	98908	"Theoretical m/z 213.007806, Mass diff 0 (0.26 ppm), SMILES O=P(OCC)(OCC)OCCCl, Annotation [C6H14ClO4P-3H]+, Rule of HR True"
222.9688	4028397	"Theoretical m/z 222.968824, Mass diff 0 (0.11 ppm), SMILES O=P(O)(OCCCl)OCCCl, Annotation [C4H9Cl2O4P+H]+, Rule of HR True"
223.97208	180951
224.96584	2632706
225.96913	108300
226.96289	444535
234.96884	295568	"Theoretical m/z 234.96883, Mass diff 0 (0.04 ppm), SMILES O=P(OC)(OCCCl)OCCCl, Annotation [C5H11Cl2O4P-H]+, Rule of HR True"
236.96585	196482
248.98448	6177992	"Theoretical m/z 248.984485, Mass diff 0 (0.02 ppm), SMILES O=P(OCC)(OCCCl)OCCCl, Annotation [C6H13Cl2O4P-H]+, Rule of HR True"
249.98782	362022
250.98151	3846807
251.98489	248168
252.97859	660832
447.34689	91499

NAME: Tris(1-chloro-2-propyl) phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1783.1
PRECURSORMZ: 293.02844
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H18Cl3O4P
INCHIKEY: KVMPUXDNESXNOH-UHFFFAOYSA-N
INCHI: 
SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 34
77.0386	421356	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05427	278159	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.97366	1394054	"Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
98.98419	22645338	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
116.95029	8524398	"Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
118.94736	2795825	"Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
121.00492	490122	"Theoretical m/z 121.004907, Mass diff 0 (0.11 ppm), SMILES O=P(O)OC(C)C, Annotation [C3H9O3P-3H]+, Rule of HR True"
124.99983	25511706	"Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
126.00318	501832
133.01364	486023
136.99982	294183	"Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P"
139.01546	2715797	"Theoretical m/z 139.01602, Mass diff 0 (0 ppm), Formula C3H8O4P"
147.11688	5436283
149.04483	7187765
149.09596	7185001
150.06763	973107	"Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
156.98152	4251524	"Theoretical m/z 156.981586, Mass diff 0 (0.42 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-H]+, Rule of HR True"
158.97859	1871982	"Theoretical m/z 158.976831, Mass diff -0.002 (0 ppm), Formula C7H5Cl2"
172.97649	469079	"Theoretical m/z 172.976505, Mass diff 0 (0.09 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P-H]+, Rule of HR True"
174.9921	1794910	"Theoretical m/z 174.992155, Mass diff 0 (0.31 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P+H]+, Rule of HR True"
176.9891	513852
201.00772	8390025	"Theoretical m/z 201.007801, Mass diff 0 (0.4 ppm), SMILES O=P(O)(OCC)OC(C)CCl, Annotation [C5H12ClO4P-H]+, Rule of HR True"
202.01106	464587
203.00476	2745060	"Theoretical m/z 203.003045, Mass diff -0.002 (0 ppm), Formula C9H9Cl2O"
215.02339	1064935	"Theoretical m/z 215.023456, Mass diff 0 (0.31 ppm), SMILES O=P(O)(OC(C)C)OC(C)CCl, Annotation [C6H14ClO4P-H]+, Rule of HR True"
217.02051	359017	"Theoretical m/z 217.018519, Mass diff -0.003 (0 ppm), Formula C9H11ClO2P"
277.01578	2989759	"Theoretical m/z 277.015766, Mass diff 0 (0.05 ppm), SMILES O=P(OCC)(OC(C)CCl)OC(C)CCl, Annotation [C8H17Cl2O4P-H]+, Rule of HR True"
278.01916	274178
279.01282	1971624
281.00986	360916
285.00919	1587988
291.03146	371552	"Theoretical m/z 291.031421, Mass diff 0 (0.13 ppm), SMILES O=P(OC(C)C)(OC(C)CCl)OC(C)CCl, Annotation [C9H19Cl2O4P-H]+, Rule of HR True"
293.02844	262965
400.98514	5521188

NAME: Tris(2-ethylhexyl) phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2465
PRECURSORMZ: 323.23441
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C24H51O4P
INCHIKEY: GTVWRXDRKAHEAD-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 6
71.08555	7247238	"Theoretical m/z 71.085529, Mass diff 0 (0.3 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
81.98147	2287102
98.98419	109890584	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
111.99202	4660863
112.99982	4695014	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
113.13246	1843255	"Theoretical m/z 113.13248, Mass diff 0 (0.18 ppm), SMILES CCCCC(C)CC, Annotation [C8H18-H]+, Rule of HR True"

NAME: Triphenyl phosphate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2400
PRECURSORMZ: 326.06903
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H15O4P
INCHIKEY: XZZNDPSIHUTMOC-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 39
77.03857	5085484	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
85.06479	7261426	"Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
94.04137	4055678	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04919	651430	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08557	662530	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
100.00728	547598
115.05423	2054853	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
138.99434	2346087	"Theoretical m/z 138.994348, Mass diff 0 (0.06 ppm), SMILES O=POC1=CC=CC=C1, Annotation [C6H7O2P-3H]+, Rule of HR True"
139.05415	795744	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.00215	1247633
141.06984	3568865	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07765	1346850
152.06198	2196276
168.0569	5623581
169.06465	10623498	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
170.07246	5889080
171.07582	678146
187.03062	788654	"Theoretical m/z 187.031277, Mass diff 0 (0 ppm), Formula C11H8OP"
215.02557	10030122	"Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
216.02893	1267396
217.10127	570464	"Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13"
226.07761	1359003
227.08563	2340154	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
228.09338	6363142
229.1012	1954199
231.02054	1133503	"Theoretical m/z 231.021106, Mass diff 0 (0 ppm), Formula C12H8O3P"
232.02838	5641933
233.03627	9201202	"Theoretical m/z 233.036213, Mass diff 0 (0.25 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
234.03954	1199310
244.08826	658302
245.09638	1063335	"Theoretical m/z 245.09664, Mass diff 0 (0 ppm), Formula C18H13O"
246.10431	1189535
249.03111	1958340	"Theoretical m/z 249.031131, Mass diff 0 (0.09 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True"
289.04126	980473	"Theoretical m/z 289.041841, Mass diff 0 (0 ppm), Formula C18H10O2P"
307.05182	1271420	"Theoretical m/z 307.052406, Mass diff 0 (0 ppm), Formula C18H12O3P"
325.06229	52917632	"Theoretical m/z 325.062971, Mass diff 0 (0 ppm), Formula C18H14O4P"
326.06903	34838640
327.07373	5335382
328.07675	645387

NAME: 1,2-Benzanthraquinone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2588.5
PRECURSORMZ: 258.0676
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H10O2
INCHIKEY: LHMRXAIRPKSGDE-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 44
74.01513	253592	"Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02296	368350	"Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
76.0308	188135	"Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
86.01514	153645	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.023	648973	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03079	1620102	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
88.53249	239000
98.01518	336487
99.02296	422879	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.03076	2264243
100.53252	443285
101.03862	2408269	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
101.54028	436904
114.53777	375448
115.03605	142102
115.05425	159265	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
122.0151	145973
126.04642	573025
129.03354	405945	"Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
149.03856	185878	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
150.04637	530582
152.06201	208017
163.05411	160977	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
174.04634	717312
175.05417	433396	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
176.06194	470496	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
198.04637	454705
199.0542	738576	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
200.06201	6428866
201.06981	4313462	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07762	10460324
203.0809	1841535
204.08455	143752
207.0323	179256
213.06967	154070	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
214.07788	171289
219.08048	502061	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
229.06493	1103506	"Theoretical m/z 229.064798, Mass diff 0 (0.58 ppm), SMILES O=C(C1=CC=CC=C1)C=2C=CC3=CC=CC=C3(C=2), Annotation [C17H12O-3H]+, Rule of HR True"
230.07265	7278105
231.07568	1254647
257.05975	4307219	"Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2"
258.0676	13283367	"Theoretical m/z 258.067536, Mass diff 0 (0.25 ppm), SMILES O=C1C4=CC=CC=C4(C(=O)C=2C3=CC=CC=C3(C=CC1=2)), Annotation [C18H10O2]+, Rule of HR False"
259.07086	2587442
260.08316	570557

NAME: 1,4-Chrysenequinone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2717.2
PRECURSORMZ: 258.0677
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H10O2
INCHIKEY: UORKIKBNUWJNJF-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 137
74.01515	3278	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02612	3386
77.03861	3768	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
80.06209	4792	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
81.06993	32332	"Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07775	12325	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08555	26701	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.0934	3265
85.06485	2416	"Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
86.03626	4571	"Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
87.04413	6853	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
88.03081	22642	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
88.53252	2470
88.95103	2556
90.04649	2368	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05428	6993	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06211	10458	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06995	9482	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.07777	4534	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
97.02846	2288	"Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
97.06487	3937	"Theoretical m/z 97.064789, Mass diff 0 (0.84 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
97.10125	2572
98.03635	5541
98.07268	9790
99.0441	7158	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
99.11689	9091
100.03079	23271
100.53252	3939
101.03867	27288	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
101.54036	6268
110.10906	10582
114.06753	2247	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
114.53801	3186
115.03089	8578
115.05427	14223	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.0699	17657	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
121.02843	9937	"Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2"
121.1012	6240
125.09614	4149
126.04643	9482
131.05238	2184
132.02066	3955	"Theoretical m/z 132.021129, Mass diff 0 (0 ppm), Formula C8H4O2"
133.01356	2533
134.99283	4448
135.04422	4387	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
136.08836	2515
136.1247	2397
137.13251	9841
138.14037	2515
139.05426	3007	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.14812	2212
141.0699	6670	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
145.06486	3419	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
145.1012	2427
148.11206	2731
150.04652	7339
153.06985	4894	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.08548	5086	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
159.11679	5442
162.06763	3860	"Theoretical m/z 162.06808, Mass diff 0 (0 ppm), Formula C10H10O2"
162.14032	2565
163.0542	4918	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
163.11168	4083
164.06187	2397
165.06985	4655	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
168.09337	2500
169.06473	5366	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
170.07242	12476
171.08038	2940	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
171.11678	3508
172.08821	4064
173.13245	2946
174.04633	8236
175.05389	6460	"Theoretical m/z 175.054223, Mass diff 0 (1.9 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-3H]+, Rule of HR True"
175.07516	5503	"Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
175.11168	3685
176.06206	7382	"Theoretical m/z 176.062048, Mass diff 0 (0.07 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-2H]+, Rule of HR False"
177.12738	2830
178.07762	4559	"Theoretical m/z 178.077698, Mass diff 0 (0.44 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10]+, Rule of HR False"
179.08539	2703	"Theoretical m/z 179.085524, Mass diff 0 (0.75 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10+H]+, Rule of HR True"
179.1794	2905
180.18268	3717
180.98042	4835
181.10109	2785
181.19496	4123
187.0542	2932	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
187.11169	3688
194.996	2614
195.0805	2873	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
198.04614	11596
198.12787	3678
199.05399	6226	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
199.11185	5351
200.06197	76592
201.06992	48440	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07768	128911
203.08096	27418
204.09323	5654
205.01677	2304
206.10915	2597
207.03235	10783
209.09612	2452
213.06984	3193	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
213.0907	2317
215.08531	4176	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
217.10138	3074
219.04695	4608	"Theoretical m/z 219.044604, Mass diff -0.003 (0 ppm), Formula C15H7O2"
219.11705	7117
223.14821	2720
225.04291	3668
229.0015	8442
229.10136	10767
230.07266	96917
231.07567	15542
238.17177	2473
240.1821	4130
248.14314	2253
250.07758	2433
250.96765	4310
254.01652	2566
254.09647	3238
257.05963	21060	"Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2"
258.06769	217964	"Theoretical m/z 258.067536, Mass diff 0 (0.6 ppm), SMILES O=C4C=CC(=O)C2=C4(C=CC=1C3=CC=CC=C3(C=CC=12)), Annotation [C18H10O2]+, Rule of HR False"
259.07089	41866
260.08344	6072
260.14337	7176
265.01996	4316
266.99927	3709
267.21103	2943
277.07785	2359
281.05121	5193
289.18036	2342
327.3045	2206
361.02582	3270
377.04804	2287
400.98465	3401
405.08231	2328

NAME: Hydroxychrysene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2864.2
PRECURSORMZ: 244.0883
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12O
INCHIKEY: VXFDOYXVHRYCGS-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 40
87.04412	47077
93.52692	210319
94.07777	54513	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
94.53471	413348
95.04919	79184	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08557	77305	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
105.52688	86777
106.5347	441736
107.03862	175579
107.08556	175635	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
107.54251	312084
108.03384	209789
108.09335	210543	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
109.10123	47796	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
112.03077	53097
120.03384	44845
121.02845	85478
121.10119	88035	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
122.04386	194897
163.05409	70383	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
186.04631	42437
187.05412	216382	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
188.06203	103409
189.06979	378585	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.07309	61188
207.03233	89823
211.0542	143603	"Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
212.0623	72621
213.06984	906759	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
214.07307	276009
215.08551	3386576	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
216.08873	1016365
217.09672	126624
224.06209	48883
242.07272	55682
243.08073	130991	"Theoretical m/z 243.08099, Mass diff 0 (0 ppm), Formula C18H11O"
244.08827	3917976	"Theoretical m/z 244.088273, Mass diff 0 (0.01 ppm), SMILES OC1=CC=3C4=CC=CC=C4(C=CC=3(C2=CC=CC=C12)), Annotation [C18H12O]+, Rule of HR False"
245.09161	766683
246.095	65155
281.05118	48472

NAME: 1-Nitronaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1569.5
PRECURSORMZ: 173.04709
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H7NO2
INCHIKEY: RJKGJBPXVHTNJL-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 49
74.01514	466520	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02299	768987	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.0308	288087	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
77.0386	1021210	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04645	142761	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
85.00732	90807	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01514	299519	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.023	386779	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03082	188166	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03862	999090	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04649	719160	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05429	220228	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
98.01517	447352
99.02298	272759	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.03081	208825
101.03865	379570	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
102.04646	685892	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05428	390224	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.02571	101803	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
113.0386	266785	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.04648	305592
115.05427	8722235	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.05759	1253217
117.05731	603564
118.04132	490143	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
119.08559	160067
122.01508	91960
125.03865	373544	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
126.04643	4718506
127.05421	3927237	"Theoretical m/z 127.054233, Mass diff 0 (0.18 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
128.06203	758245
129.0573	2096144	"Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
130.02879	415992	"Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
133.06485	248184
140.0495	169125	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
142.06517	192730	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
143.04918	2620050	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
143.07297	1370969
144.05254	386947
145.05222	2768834	"Theoretical m/z 145.052764, Mass diff 0 (0 ppm), Formula C9H7NO"
146.05557	315754
146.06812	159294
155.0603	3414458
156.06369	436930
157.05217	164961
159.06782	90563
172.03926	364586	"Theoretical m/z 172.039853, Mass diff 0 (0 ppm), Formula C10H6NO2"
173.04709	4004970	"Theoretical m/z 173.047135, Mass diff 0 (0.26 ppm), SMILES O=[N+]([O-])C2=CC=CC1=CC=CC=C12, Annotation [C10H7NO2]+, Rule of HR False"
174.05045	437334

NAME: Hydroxyfluoren-9-one
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1751.1
PRECURSORMZ: 196.0518
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H8O2
INCHIKEY: QUUNMPSDKIURJD-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
74.01513	141612	"Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
83.04919	116326	"Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
83.08556	134022
84.02828	149099
85.00732	112940	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01514	295574	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02299	405326	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.03081	233943	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03863	392539	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
98.01518	211081
110.01516	104619
111.02296	123043	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
113.0386	640891	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.04644	319678
137.03865	307633	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
138.04645	308922
139.05424	6177216	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.062	2336322
141.06532	228447
167.04915	425739	"Theoretical m/z 167.049142, Mass diff 0 (0.05 ppm), SMILES OC1=CC=CC(=C1)C=2C=CC=CC=2, Annotation [C12H10O-3H]+, Rule of HR True"
168.05692	7280965
169.06026	1047974
196.0518	10461173	"Theoretical m/z 196.051881, Mass diff 0 (0.41 ppm), SMILES O=C2C1=CC=CC=C1C=3C=CC=C(O)C2=3, Annotation [C13H8O2]+, Rule of HR False"
196.11925	421679
197.0551	1527041

NAME: 1,4-Naphthoquinone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1371.5
PRECURSORMZ: 158.0362
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H6O2
INCHIKEY: FRASJONUBLZVQX-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=O)C=CC(=O)C2=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 51
74.01514	162609	"Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02299	148183	"Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
76.03079	574205	"Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.0386	301361	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04645	85976	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
81.06994	48045
85.00732	25897	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.06484	27189
86.01513	39775	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.10457	30267
87.023	45013	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03863	33725	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
97.10125	37902
98.01514	44575
98.07268	44641
98.10906	39313
101.03866	48142	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
102.04646	2018102	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05426	537011	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.0257	979188	"Theoretical m/z 104.025664, Mass diff 0 (0.35 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-2H]+, Rule of HR False"
105.06994	297737
113.05973	29410
114.04648	27191
115.05426	168036	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0621	30968
117.06989	46295
118.07771	23328
128.06209	68633
129.06988	181631
130.04138	1310711	"Theoretical m/z 130.041312, Mass diff 0 (0.52 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-2H]+, Rule of HR False"
131.04918	1218637	"Theoretical m/z 131.049137, Mass diff 0 (0.33 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-H]+, Rule of HR True"
132.05701	367864
133.01363	34708
133.06482	31888
139.05421	26310
141.06988	298931
142.07773	39734
152.06203	44872
153.06982	61986
155.08554	76393
156.09334	247604
157.02838	91001	"Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
157.10118	139745
158.03619	2234395	"Theoretical m/z 158.036225, Mass diff 0 (0.22 ppm), SMILES O=C1C=CC(=O)C2=CC=CC=C12, Annotation [C10H6O2]+, Rule of HR False"
159.03957	366073
159.11679	24310
160.05182	1480534
161.05524	159774
174.14027	39633
176.04669	28529
207.03233	23485

NAME: 2-Methylnaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1270.2
PRECURSORMZ: 142.077
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H10
INCHIKEY: QIMMUPPBPVKWKM-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC2=CC=CC=C2C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
81.06955	44240	"Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
86.01467	47419	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.10411	66829
87.02258	64063	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03818	194880	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
98.01475	40447
113.03805	88738	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
115.0537	1565952	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.05704	134729
126.04575	49839
139.05359	500853	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
140.05696	87652
141.0692	4024901	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
142.077	3680908	"Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C=C(C=CC2(=C1))C, Annotation [C11H10]+, Rule of HR False"
143.08035	407350
207.03137	49345

NAME: 1-Methylnaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1286.6
PRECURSORMZ: 142.077
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H10
INCHIKEY: QPUYECUOLPXSFR-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC=CC2=CC=CC=C12
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
86.01471	55460	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02255	63785	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03819	213185	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
113.03806	89308	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
114.04584	45599
115.0537	1789221	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.05703	186878
126.04581	66149
139.05357	538932	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
140.05687	96504
141.0692	4443998	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
142.077	3888514	"Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10]+, Rule of HR False"
143.08035	433165

NAME: 2,6-Dimethylnaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1381.9
PRECURSORMZ: 156.09256
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H12
INCHIKEY: QHJMFSMPSZREIF-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC2=CC=CC=C2C(=C1)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 36
75.02259	27659	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03044	147908	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
77.03824	83926	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
85.1008	53118	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
89.03818	47892	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
95.08513	23008	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
98.03577	18878
99.11639	23415
102.04602	36409	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
113.03801	25895	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
115.05371	368988	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.05711	53059
117.06933	37794	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
119.08501	30904	"Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
126.04583	33643
127.05357	50578
128.06145	271560	"Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
129.06926	72531	"Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
135.11618	33652
139.05357	180191	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
140.05699	33442
141.0692	1722319	"Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
142.07254	200888
143.08485	20275	"Theoretical m/z 143.085524, Mass diff 0.001 (4.71 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10+H]+, Rule of HR True"
150.02603	37914
151.0535	52266	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.0613	299468
153.06909	362445	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
154.07686	107513
155.08476	642545	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
156.09256	1710351
157.09598	211240
169.06392	17560
174.13937	26427
207.03134	17660
400.98212	37498

NAME: 1,3-Dimethylnaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1395.4
PRECURSORMZ: 156.09258
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H12
INCHIKEY: SDDBCEWUYXVGCQ-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C2C=CC=C(C2=CC=C1)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 44
70.07742	281278	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.08522	310258	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
76.03046	89541	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
77.03825	55801	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05391	55147	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
82.07738	115451	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08518	271458	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09304	302050	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.06448	20893
85.10081	734397	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.01477	19986	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.10413	51629
89.0382	42077	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
96.09295	71952	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
97.10079	554008	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
98.10859	115823
99.1164	44544
102.04597	28699	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
111.11635	35661
115.05373	378772	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.05704	45071
117.06934	27454	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
119.08499	53271	"Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
121.06427	15459
124.12412	15234
125.1319	25526
126.04584	23926
126.13976	95029
127.05366	26189	"Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
128.06146	196664	"Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
129.06928	86135	"Theoretical m/z 129.069883, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
139.0536	114306	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
141.0692	1498782	"Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
142.07256	165959
150.026	36802
151.02328	32491
152.0613	175193
153.06915	227183	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
154.07687	79056
155.08476	261948	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
156.09258	1035290	"Theoretical m/z 156.093354, Mass diff 0.001 (4.96 ppm), SMILES C2=CC=1C(=CC=CC=1C)C(=C2)C, Annotation [C12H12]+, Rule of HR False"
157.09595	147243
192.18619	29512
207.03134	24970

NAME: 1,4-Dimethylnaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1414.3
PRECURSORMZ: 156.09256
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H12
INCHIKEY: YGYNBBAUIYTWBF-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 25
75.02264	28280	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03045	75158	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
77.03826	37965	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
85.10081	114562	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.10413	29188
87.02254	35303	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03821	54987	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
102.04598	42600	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
115.0537	561257	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.05705	49588
126.04581	59336
127.05366	62254	"Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8-H]+, Rule of HR True"
128.06146	316268	"Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8]+, Rule of HR False"
129.06926	155068	"Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8+H]+, Rule of HR True"
139.05359	86941	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
141.0692	2618273	"Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C=1C=CC=2C=C(C=CC=2(C=1))C, Annotation [C11H10-H]+, Rule of HR True"
142.07259	292109
150.04565	40194
151.05353	38707	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.0613	222595
153.06912	314230	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
154.07695	129710
155.08475	213144	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
156.09256	1084856
157.09592	141546

NAME: 1,5-Dimethylnaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1418
PRECURSORMZ: 156.09253
PRECURSORTYPE: [M-CH3]+.
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H12
INCHIKEY: APQSQLNWAIULLK-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC=C(C2=CC=CC=C12)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 42
70.07739	18450	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.0852	30751	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
76.03043	154737	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
76.5321	23824
77.03824	102126	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05389	16173	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
81.06955	18259	"Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07736	199696	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08517	308718	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09302	81900	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.1008	48045	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.02254	20687	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.0382	36063	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
99.11639	31420
102.04595	26679	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
113.03802	19299	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
115.0537	305084	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.05704	37400
117.06933	25547	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
126.04579	41145
127.05359	34876
128.06145	185979	"Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
129.06926	57670	"Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
132.09283	21056	"Theoretical m/z 132.0939, Mass diff 0.001 (0 ppm), Formula C10H12"
139.05356	162189	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
140.05701	30934
141.06918	1149178	"Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
142.07256	143194
143.08472	34383
145.06404	26948
150.04575	27910
151.05347	54367	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.0613	283532
153.06908	367309	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
154.0769	81001
155.08472	591765	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
156.09253	1513867
157.09587	193738
159.11597	41362
169.06387	27472
179.05945	21372
253.01535	22375

NAME: 1,2-Dimethylnaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1432
PRECURSORMZ: 156.09256
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H12
INCHIKEY: QNLZIZAQLLYXTC-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C2=CC=CC=C2C=C1)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 32
75.02263	16910	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03045	48687	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
77.03825	29273	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.0461	22203	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
87.02254	25879	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.03819	23120	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04604	18055	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
98.10857	27886
111.11634	24652
113.03799	21354	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
115.0537	332081	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.05702	41405
120.09281	19872
126.04585	33431
127.05359	15987
128.06146	134628	"Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
129.06923	30601
133.10056	29540	"Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13"
139.05356	47243	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
140.05695	16976
141.06918	1423198	"Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
142.07254	170376
150.02592	20850
151.02338	30021
151.05344	26329	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.06128	138216
153.06908	163300	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
155.08472	191231	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
156.09256	660211
157.09598	84252
225.04181	26777
227.0211	17072

NAME: 1,8-Dimethylnaphthalene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1452.8
PRECURSORMZ: 156.09254
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H12
INCHIKEY: XAABPYINPXYOLM-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C2C(=CC=CC2=CC=C1)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 34
71.08521	34697	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
75.02265	32928	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03043	227511	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
76.53211	39760
77.03825	128788	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
84.09303	49757	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.1008	49226	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.02254	41516	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.0382	63236	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
98.10859	35998
102.04598	42781	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
113.03807	33469	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
115.05372	625424	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.05705	75735
126.04582	68910
127.0536	65767	"Theoretical m/z 127.054233, Mass diff 0.001 (4.98 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
128.06145	296686	"Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
129.06926	148084	"Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
135.11623	25714
139.05357	212772	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
140.06151	46108
141.0692	2568076	"Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
142.07256	303407
145.10054	63073	"Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
150.04568	72583
151.05348	90837	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.06131	505871
153.06909	646457	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
154.0769	157701
155.08473	705822	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
156.09254	2096348
157.09592	266269
169.06392	45131
179.05951	30854

NAME: 7,12-Dimethylbenz[a]anthracene
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2819.7
PRECURSORMZ: 256.1235
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H16
INCHIKEY: ARSRBNBHOADGJU-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 56
84.09302	44874	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
93.52644	41870
94.53421	69040
100.03033	53251
101.03818	85749	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
106.53419	95282
107.54205	50144
112.03021	107460
113.03803	365730	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
113.53976	85517
114.04592	97579
118.53413	173837
119.03583	80103
119.08495	76773	"Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
119.54194	748667
120.04584	417932
120.54748	109608
125.03799	174076	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
125.53972	45009
126.04582	331602
126.54748	95571
127.05364	216975	"Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7"
127.55535	40634
128.06143	85548	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
133.04108	180450
133.54276	38966
187.05333	39058	"Theoretical m/z 187.054775, Mass diff 0.001 (0 ppm), Formula C15H7"
189.06879	43220	"Theoretical m/z 189.070425, Mass diff 0.001 (0 ppm), Formula C15H9"
200.06111	41458
202.07666	56767
207.03134	121316
211.00746	40748
213.06863	83013	"Theoretical m/z 213.070425, Mass diff 0.001 (0 ppm), Formula C17H9"
215.08434	120370	"Theoretical m/z 215.086075, Mass diff 0.001 (0 ppm), Formula C17H11"
224.06088	87081
226.07658	386192
227.03868	91324
228.09245	86886
229.10039	79651	"Theoretical m/z 229.101179, Mass diff 0.001 (3.44 ppm), SMILES C3=CC=C4C=C2C(C=CC1=CC=CC=C12)=CC4(=C3), Annotation [C18H12+H]+, Rule of HR True"
237.0687	231618	"Theoretical m/z 237.070425, Mass diff 0.001 (0 ppm), Formula C19H9"
238.07729	120029
239.08438	2189590	"Theoretical m/z 239.086075, Mass diff 0.001 (0 ppm), Formula C19H11"
240.09297	962568
241.10016	2687882	"Theoretical m/z 241.101169, Mass diff 0.001 (4.19 ppm), SMILES C1=CC=C4C(=C1)C=CC3=CC2=CC=CC=C2C(=C34)C, Annotation [C19H14-H]+, Rule of HR True"
242.10338	549457
243.10677	55507
248.06087	43272
250.0766	292548
251.07977	71353
252.09218	502862
253.10005	176108
254.10802	54153
255.11569	538998	"Theoretical m/z 255.117375, Mass diff 0.001 (0 ppm), Formula C20H15"
256.12347	3696712	"Theoretical m/z 256.124665, Mass diff 0.001 (4.67 ppm), SMILES C1=CC=C2C(=C1)C=CC=4C2=C(C3=CC=CC=C3C=4C)C, Annotation [C20H16]+, Rule of HR False"
257.12677	762017
258.13043	71129

NAME: 2,4-D butyl ester
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1696.6
PRECURSORMZ: 277.03479
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H14Cl2O3
INCHIKEY: UQMRAFJOBWOFNS-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 71
72.98399	280016	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01512	739952	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02296	890446	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.0386	262796	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
82.945	237399	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
83.97619	262549
84.984	459258	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.96327	517055	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
86.99966	230944	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
93.03357	256242	"Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
93.06996	292013	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
96.98403	407852	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.99183	287675
98.99963	331255	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
106.94502	244617	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
108.98401	2997934	"Theoretical m/z 108.983957, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99181	474163
110.98105	914913
110.99963	2284377	"Theoretical m/z 110.999607, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.00745	700441
112.99664	607906
114.0045	181482
125.98669	364185
126.99452	278984	"Theoretical m/z 126.994526, Mass diff 0 (0.04 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
128.00236	493726
129.01018	480966	"Theoretical m/z 129.010176, Mass diff 0 (0.03 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO+H]+, Rule of HR True"
132.96066	1944574	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
134.95769	1230944
136.95476	198017
139.00575	2145321	"Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2"
140.00913	203534
141.00279	855418
142.98944	225127	"Theoretical m/z 142.989982, Mass diff 0 (0 ppm), Formula C6H4ClO2"
144.96059	767387	"Theoretical m/z 144.960636, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
145.96846	192102
146.97626	2155512	"Theoretical m/z 146.976286, Mass diff 0 (0.18 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
147.9796	194420
148.97333	1144406
150.02663	183575
150.97038	165562
155.99719	412644
160.95552	1342911	"Theoretical m/z 160.955555, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=CC=1Cl)Cl, Annotation [C6H4Cl2O-H]+, Rule of HR True"
161.96332	7557064
162.95254	1492248
163.96033	4911431
164.96372	522095
165.95741	787059
172.96675	2544409
173.96996	199556
174.97108	7107826	"Theoretical m/z 174.971195, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C7H6Cl2O-H]+, Rule of HR True"
175.97893	1542595
176.96816	3867430
177.97598	908012
178.9652	605115
183.99214	641692
184.99992	16328618	"Theoretical m/z 185.000003, Mass diff 0 (0.45 ppm), SMILES O=C(O)COC1=CC=C(C=C1)Cl, Annotation [C8H7ClO3-H]+, Rule of HR True"
186.00324	1614128
186.99692	5257593	"Theoretical m/z 186.995067, Mass diff -0.002 (0 ppm), Formula C11H4ClO"
188.00026	449256
219.96883	2690380
220.9722	232364
221.96587	1754729
223.96291	285691
241.06258	1361299	"Theoretical m/z 241.062595, Mass diff 0 (0.06 ppm), SMILES O=C(OCCCC)COC1=CC=C(C=C1)Cl, Annotation [C12H15ClO3-H]+, Rule of HR True"
242.06593	174547
243.05969	431403
276.03146	6308882	"Theoretical m/z 276.031464, Mass diff 0 (0.02 ppm), SMILES O=C(OCCCC)COC=1C=CC(=CC=1Cl)Cl, Annotation [C12H14Cl2O3]+, Rule of HR False"
277.03479	827136
278.02847	4101512
279.03183	541891
280.02557	670761

NAME: Chlorferone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2275.4
PRECURSORMZ: 210.1277
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H7ClO3
INCHIKEY: ODZHLDRQCZXQFQ-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 18
90.0402	131293
92.06209	125815
115.05425	57718	"Theoretical m/z 115.054223, Mass diff 0 (0.23 ppm), SMILES C=C(C1=CC=CC=C1)C, Annotation [C9H10-3H]+, Rule of HR True"
167.07295	147980
168.08072	119610
169.08867	77651
181.08403	77903
182.09634	189630
193.08867	71065
194.09638	320614
195.10417	248704
208.11217	54751
209.12	126899
210.12767	4420062
211.13098	707945
212.13423	49401
281.21387	379867
282.2171	84269

NAME: Carbofuran phenol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1292.2
PRECURSORMZ: 164.0831
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H12O2
INCHIKEY: WJGPNUBJBMCRQH-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(CC2=C(O1)C(=CC=C2)O)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 45
77.03859	1498345	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04644	678582	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05426	516343	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06992	132229	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
89.03861	280178	"Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05427	2556857	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.06207	329393	"Theoretical m/z 92.062051, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False"
93.06993	1213811	"Theoretical m/z 93.069876, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
94.04137	1460664	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04918	667801	"Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08555	663185	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
102.04642	355470	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05424	4203378	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.05759	422119
105.03352	457077	"Theoretical m/z 105.033494, Mass diff 0 (0.24 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
106.04134	155068	"Theoretical m/z 106.041319, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-2H]+, Rule of HR False"
107.04916	1389070	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05697	213246	"Theoretical m/z 108.056969, Mass diff 0 (0.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False"
110.03627	465786	"Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
115.05424	1217845	"Theoretical m/z 115.054229, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
116.06208	272820	"Theoretical m/z 116.062054, Mass diff 0 (0.23 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
117.06988	1839836	"Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
118.07769	716669
119.08556	537274	"Theoretical m/z 119.085529, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-H]+, Rule of HR True"
121.0648	4498169	"Theoretical m/z 121.064794, Mass diff 0 (0.05 ppm), SMILES O2C=1C=CC=CC=1CC2, Annotation [C8H8O+H]+, Rule of HR True"
122.03622	3051862	"Theoretical m/z 122.036231, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-2H]+, Rule of HR False"
122.06814	386597
123.04401	3124574	"Theoretical m/z 123.044056, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-H]+, Rule of HR True"
124.04749	408478
129.06985	120172	"Theoretical m/z 129.069869, Mass diff 0 (0.15 ppm), SMILES C=1C=CC(=CC=1)CC(C)C, Annotation [C10H14-5H]+, Rule of HR True"
131.04916	4808452	"Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
132.0525	579684
134.03618	167471	"Theoretical m/z 134.036231, Mass diff 0 (0.38 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-2H]+, Rule of HR False"
135.04404	620262	"Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-H]+, Rule of HR True"
135.08043	244393	"Theoretical m/z 135.080442, Mass diff 0 (0.09 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
136.0519	268958	"Theoretical m/z 136.051881, Mass diff 0 (0.14 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2]+, Rule of HR False"
145.06476	1355467	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.0726	754030	"Theoretical m/z 146.072623, Mass diff 0 (0.16 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
147.0804	1535276	"Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True"
148.05179	274697	"Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
149.05963	9142659	"Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
150.06297	829935
163.07532	318554	"Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
164.0831	12008478	"Theoretical m/z 164.083176, Mass diff 0 (0.47 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False"
165.08644	1301061

NAME: Diazinone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1791
PRECURSORMZ: 304.09879
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H21N2O3PS
INCHIKEY: FHIVAFMUCKRCQO-UHFFFAOYSA-N
INCHI: 
SMILES: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 88
77.03818	39241	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04603	38351	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
81.06947	35469
82.05214	62772	"Theoretical m/z 82.052548, Mass diff 0 (4.97 ppm), SMILES N=C(N)C(C)C, Annotation [C4H10N2-4H]+, Rule of HR False"
84.04399	364196	"Theoretical m/z 84.044391, Mass diff 0 (4.77 ppm), SMILES N=C(O)C=CC, Annotation [C4H7NO-H]+, Rule of HR True"
85.10076	175203	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.00547	56395	"Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS"
93.04429	283679	"Theoretical m/z 93.044727, Mass diff 0 (4.7 ppm), SMILES N=1C=NC(=CC=1)C, Annotation [C5H6N2-H]+, Rule of HR True"
94.04752	72840
96.0928	53939	"Theoretical m/z 96.0939, Mass diff 0.001 (0 ppm), Formula C7H12"
98.03574	39923	"Theoretical m/z 98.03709, Mass diff 0.001 (0 ppm), Formula CH9NO2P"
100.02103	36450	"Theoretical m/z 100.022095, Mass diff 0.001 (0 ppm), Formula C4H6NS"
102.04596	40179	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
105.06934	36874	"Theoretical m/z 105.070425, Mass diff 0.001 (0 ppm), Formula C8H9"
107.04859	88664
109.0101	134575	"Theoretical m/z 109.011196, Mass diff 0.001 (0 ppm), Formula C6H5S"
109.03906	70684
110.0179	98039	"Theoretical m/z 110.019332, Mass diff 0.001 (0 ppm), Formula C2H9NPS"
118.07703	58708	"Theoretical m/z 118.078561, Mass diff 0.001 (0 ppm), Formula C5H13NP"
119.05978	58807	"Theoretical m/z 119.060373, Mass diff 0.001 (4.98 ppm), SMILES N1=CC=CN=C1C(C)C, Annotation [C7H10N2-3H]+, Rule of HR True"
120.05637	32300	"Theoretical m/z 120.057515, Mass diff 0.001 (0 ppm), Formula C8H8O"
120.95011	36321	"Theoretical m/z 120.951312, Mass diff 0.001 (0 ppm), Formula C2H2O2PS"
121.06419	55834	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
123.11616	40691	"Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15"
124.06247	963407
125.06581	151026
133.07533	97529	"Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2"
134.08314	228672
135.09094	602628
136.09874	54139
137.07019	3143761
138.07352	443239
140.03957	67361	"Theoretical m/z 140.038139, Mass diff -0.002 (0 ppm), Formula C3H10NO3S"
147.09082	129058	"Theoretical m/z 147.092223, Mass diff 0.001 (0 ppm), Formula C9H11N2"
148.05109	41912	"Theoretical m/z 148.052429, Mass diff 0.001 (0 ppm), Formula C9H8O2"
149.07004	68635	"Theoretical m/z 149.071488, Mass diff 0.001 (0 ppm), Formula C8H9N2O"
149.10649	32301	"Theoretical m/z 149.107873, Mass diff 0.001 (0 ppm), Formula C9H13N2"
151.08571	557692
152.06122	38991
152.09352	767344
153.1013	892545
154.10469	181930
156.9865	53409	"Theoretical m/z 156.987697, Mass diff 0.001 (0 ppm), Formula C6H6OPS"
161.10632	63700	"Theoretical m/z 161.107873, Mass diff 0.001 (0 ppm), Formula C10H13N2"
162.11423	336056	"Theoretical m/z 162.113018, Mass diff -0.002 (0 ppm), Formula C7H16NO3"
163.12201	371687	"Theoretical m/z 163.123523, Mass diff 0.001 (0 ppm), Formula C10H15N2"
164.12987	198059	"Theoretical m/z 164.128668, Mass diff -0.002 (0 ppm), Formula C7H18NO3"
165.06894	48929
165.10121	53263	"Theoretical m/z 165.102788, Mass diff 0.001 (0 ppm), Formula C9H13N2O"
166.04349	37830	"Theoretical m/z 166.045547, Mass diff 0.002 (0 ppm), Formula C5H13NOPS"
167.06277	182059	"Theoretical m/z 167.060923, Mass diff -0.002 (0 ppm), Formula C11H7N2"
168.0706	80588	"Theoretical m/z 168.068748, Mass diff -0.002 (0 ppm), Formula C11H8N2"
179.11682	2835299	"Theoretical m/z 179.118438, Mass diff 0.001 (0 ppm), Formula C10H15N2O"
180.12015	516586
181.06375	46647	"Theoretical m/z 181.064688, Mass diff 0 (0 ppm), Formula C5H13N2O3S"
181.12334	46620
183.03067	150749	"Theoretical m/z 183.032339, Mass diff 0.001 (0 ppm), Formula C7H8N2O2P"
195.09395	159379	"Theoretical m/z 195.093877, Mass diff -0.001 (0 ppm), Formula C11H16OP"
197.0463	36987	"Theoretical m/z 197.047989, Mass diff 0.001 (0 ppm), Formula C8H10N2O2P"
199.0619	1443884	"Theoretical m/z 199.063639, Mass diff 0.001 (0 ppm), Formula C8H12N2O2P"
201.07204	54303	"Theoretical m/z 201.071427, Mass diff -0.001 (0 ppm), Formula C6H18O3PS"
208.03038	78633
215.05679	399816
216.04695	378594
217.08902	54073
220.0054	71227
227.09311	795228
228.09648	110666
231.0339	258107
233.01314	242301
233.06741	55761
234.01662	53648
243.08798	84871
247.02861	104826
248.03664	348169
248.98703	35499	"Theoretical m/z 248.98876, Mass diff 0.001 (0 ppm), Formula C10H6N2O2PS"
249.03967	71709
249.86086	33676
250.03235	36632
259.06516	74975	"Theoretical m/z 259.066455, Mass diff 0.001 (5 ppm), SMILES N1=C(OP(OCC)=S)C=C(N=C1C(C)C)C, Annotation [C10H17N2O2PS-H]+, Rule of HR True"
261.04431	129892
276.06769	619807
277.07089	49960
278.06335	43215
289.07553	176082
304.09879	581911
305.10251	79613
306.09433	42823

NAME: Dimethachlor
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1854.5
PRECURSORMZ: 224.08272
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H18ClNO2
INCHIKEY: SCCDDNKJYDZXMM-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 30
77.03824	8442972	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04609	2315382	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05389	6660066	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
90.04605	1787125	"Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
103.05378	6729045	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06944	8433654	"Theoretical m/z 105.069873, Mass diff 0 (4.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
107.08506	1752862	"Theoretical m/z 107.085524, Mass diff 0 (4.33 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10+H]+, Rule of HR True"
115.05373	2485854	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.05676	19419684	"Theoretical m/z 117.057301, Mass diff 0.001 (4.62 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.06455	8182638	"Theoretical m/z 118.065126, Mass diff 0.001 (4.88 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
119.07242	3736834	"Theoretical m/z 119.072951, Mass diff 0.001 (4.46 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-2H]+, Rule of HR False"
120.08023	5080055	"Theoretical m/z 120.080776, Mass diff 0.001 (4.55 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
121.08803	2571292	"Theoretical m/z 121.088601, Mass diff 0.001 (4.71 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N]+, Rule of HR False"
130.06458	6459326	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
131.0724	6767939	"Theoretical m/z 131.072949, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False"
132.08022	31652142	"Theoretical m/z 132.080774, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
133.08806	7151473	"Theoretical m/z 133.088599, Mass diff 0.001 (4.05 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
134.09578	169367808	"Theoretical m/z 134.096424, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
135.09906	16731885
144.08011	1852855	"Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
146.09572	4247811	"Theoretical m/z 146.096429, Mass diff 0.001 (4.85 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
148.07492	31507712
149.07829	2681920
174.09047	6755013	"Theoretical m/z 174.091333, Mass diff 0.001 (4.96 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
197.05917	54084204
198.0625	5111944
199.0562	17760524	"Theoretical m/z 199.052582, Mass diff -0.004 (0 ppm), Formula C10H12ClO2"
206.11658	6749418	"Theoretical m/z 206.117557, Mass diff 0.001 (4.74 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CCOC, Annotation [C12H17NO2-H]+, Rule of HR True"
210.067	11076976	"Theoretical m/z 210.068012, Mass diff 0.001 (4.82 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)CCl, Annotation [C11H14ClNO-H]+, Rule of HR True"
212.06403	2246256

NAME: Alachlor
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1889.5
PRECURSORMZ: 269.11649
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H20ClNO2
INCHIKEY: XCSGPAVHZFQHGE-UHFFFAOYSA-N
INCHI: 
SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 69
77.03823	7568278	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04607	1958012	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05389	3875013	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
89.03818	4174972	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04605	4008230	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
94.04094	5450376	"Theoretical m/z 94.041313, Mass diff 0 (-3.97 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
102.04598	1895666	"Theoretical m/z 102.046398, Mass diff 0 (4.1 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05379	6671387	"Theoretical m/z 103.054223, Mass diff 0 (4.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.04901	2498066	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
105.06945	5419889	"Theoretical m/z 105.069873, Mass diff 0 (4.03 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
106.06464	1414291	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
115.05373	12298480	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0615	4195534	"Theoretical m/z 116.062054, Mass diff 0.001 (4.77 ppm), SMILES C1=CC(=CC(=C1)CC)C, Annotation [C9H12-4H]+, Rule of HR False"
117.05676	23782030	"Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
118.06455	20299488	"Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
119.0724	4996824	"Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N"
120.08023	4894228	"Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
121.06421	1494066	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
128.06145	6101180	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
129.06926	2647663	"Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
130.06456	23158292	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
131.07236	14648666	"Theoretical m/z 131.073499, Mass diff 0.001 (0 ppm), Formula C9H9N"
132.08017	31843550	"Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N"
133.08353	5109560
134.0958	1855436	"Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N"
142.06447	2507172	"Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N"
143.0723	4522454	"Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N"
144.08009	9888587	"Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
145.08788	5190496	"Theoretical m/z 145.088604, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-4H]+, Rule of HR False"
146.0957	30555928	"Theoretical m/z 146.096429, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-3H]+, Rule of HR True"
147.10348	13604467
148.11131	13066212
149.09532	3240290	"Theoretical m/z 149.09664, Mass diff 0.001 (0 ppm), Formula C10H13O"
156.07997	1549189	"Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N"
158.09567	10184530	"Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
159.10347	4369316	"Theoretical m/z 159.104244, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-4H]+, Rule of HR False"
160.11125	102146440	"Theoretical m/z 160.112069, Mass diff 0.001 (5.12 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-3H]+, Rule of HR True"
161.11459	16693021
162.12688	14955401
163.13023	1527220
170.09555	3598487	"Theoretical m/z 170.096974, Mass diff 0.001 (0 ppm), Formula C12H12N"
171.10333	1876378
172.11116	9023941	"Theoretical m/z 172.112624, Mass diff 0.001 (0 ppm), Formula C12H14N"
173.11456	2522516
174.09044	7379640
175.09827	3954910
176.10611	2257050	"Theoretical m/z 176.106983, Mass diff 0.001 (4.96 ppm), SMILES O=CNC1=C(C=CC=C1CC)CC, Annotation [C11H15NO-H]+, Rule of HR True"
186.09042	6103910	"Theoretical m/z 186.091889, Mass diff 0.001 (0 ppm), Formula C12H12NO"
188.106	75334808
189.1093	9382458
190.12161	8082673
194.07208	2682088	"Theoretical m/z 194.073165, Mass diff 0.001 (0 ppm), Formula C14H10O"
196.06903	1382105
202.12161	15767341
203.12505	2163468
206.0721	15590050	"Theoretical m/z 206.073652, Mass diff 0.001 (0 ppm), Formula C12H13ClN"
207.07539	2874923
208.0692	7238454
210.06715	1062715
222.06699	1563068	"Theoretical m/z 222.068017, Mass diff 0.001 (4.63 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)C)CCl, Annotation [C12H16ClNO-3H]+, Rule of HR True"
224.08256	12096892	"Theoretical m/z 224.083667, Mass diff 0.001 (4.94 ppm), SMILES O=C(NC1=C(C=CC=C1CC)CC)CCl, Annotation [C12H16ClNO-H]+, Rule of HR True"
225.08577	1165887
226.07964	4349614
234.1477	3188662	"Theoretical m/z 234.148853, Mass diff 0.001 (4.92 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)COC)C, Annotation [C14H21NO2-H]+, Rule of HR True"
237.09036	10079488
238.09837	13630332	"Theoretical m/z 238.099323, Mass diff 0.001 (4 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)C)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True"
239.08743	5229282	"Theoretical m/z 239.083882, Mass diff -0.004 (0 ppm), Formula C13H16ClO2"
240.09541	4476980
269.11649	1079541	"Theoretical m/z 269.117707, Mass diff 0.001 (4.52 ppm), SMILES O=C(N(C=1C(=CC=CC=1CC)CC)COC)CCl, Annotation [C14H20ClNO2]+, Rule of HR False"

NAME: Chlorpyrifos
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1977.2
PRECURSORMZ: 319.93759
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11Cl3NO3PS
INCHIKEY: SBPBAQFWLVIOKP-UHFFFAOYSA-N
INCHI: 
SMILES: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 107
78.93982	1585800	"Theoretical m/z 78.940747, Mass diff 0 (0 ppm), Formula OPS"
79.92519	1243390
80.91537	1744961
80.9732	1692867	"Theoretical m/z 80.974156, Mass diff 0 (0 ppm), Formula H2O3P"
81.92314	430159
83.97568	417928	"Theoretical m/z 83.976988, Mass diff 0.001 (0 ppm), Formula H4ClNP"
90.99391	819982	"Theoretical m/z 90.994891, Mass diff 0 (0 ppm), Formula C2H4O2P"
93.00957	784607	"Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P"
95.94243	700316	"Theoretical m/z 95.940779, Mass diff -0.002 (0 ppm), Formula CCl2N"
96.95029	40313260	"Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS"
97.9787	6827676	"Theoretical m/z 97.979575, Mass diff 0 (0 ppm), Formula C3HNOP"
98.94606	2634008
99.97572	2080848
106.94442	5660075	"Theoretical m/z 106.945354, Mass diff 0 (0 ppm), Formula C2HClOP"
107.93957	569903
108.94148	6161204
109.00435	2534409	"Theoretical m/z 109.005456, Mass diff 0.001 (0 ppm), Formula C2H6O3P"
109.97861	1019699	"Theoretical m/z 109.979575, Mass diff 0 (0 ppm), Formula C4HNOP"
110.9385	715722
113.95292	1861336	"Theoretical m/z 113.951344, Mass diff -0.002 (0 ppm), Formula CH2Cl2NO"
114.96072	6163504	"Theoretical m/z 114.961877, Mass diff 0.001 (0 ppm), Formula H4O3PS"
118.94447	527656	"Theoretical m/z 118.945354, Mass diff 0 (0 ppm), Formula C3HClOP"
124.98142	1222187
129.95058	702106	"Theoretical m/z 129.951646, Mass diff 0.001 (0 ppm), Formula C3HNOPS"
131.94762	412046
132.94737	1672786	"Theoretical m/z 132.945924, Mass diff -0.002 (0 ppm), Formula CH3Cl2O3"
133.95514	2565760	"Theoretical m/z 133.956253, Mass diff 0.001 (0 ppm), Formula C3H2ClNOP"
134.94438	1063115	"Theoretical m/z 134.945833, Mass diff 0.001 (0 ppm), Formula C6PS"
135.95218	1564984
143.93945	1375465
145.93645	896923
160.94206	1257024
161.94984	995550
162.93913	846103	"Theoretical m/z 162.938731, Mass diff -0.001 (0 ppm), Formula C2H5Cl2O2S"
163.94687	598115	"Theoretical m/z 163.949059, Mass diff 0.002 (0 ppm), Formula C4H4ClNPS"
165.92697	654416	"Theoretical m/z 165.928324, Mass diff 0.001 (0 ppm), Formula C3H2ClNOPS"
167.91597	3659306	"Theoretical m/z 167.917281, Mass diff 0.001 (0 ppm), Formula C3HCl2NOP"
168.92377	7279685
169.91298	3588500	"Theoretical m/z 169.909608, Mass diff -0.004 (0 ppm), Formula H4Cl3NOP"
170.92078	7108788	"Theoretical m/z 170.920494, Mass diff -0.001 (0 ppm), Formula CH6Cl3OS"
171.90996	1777230	"Theoretical m/z 171.912195, Mass diff 0.002 (0 ppm), Formula C2HCl2NO2P"
171.9705	722828	"Theoretical m/z 171.971903, Mass diff 0.001 (0 ppm), Formula C6H4ClNOP"
172.91786	2368173	"Theoretical m/z 172.914838, Mass diff -0.004 (0 ppm), Formula C3H4Cl2PS"
177.92682	818007	"Theoretical m/z 177.928324, Mass diff 0.001 (0 ppm), Formula C4H2ClNOPS"
179.91586	2530238
181.91286	1814304	"Theoretical m/z 181.909608, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOP"
183.90988	495533
189.98093	569844	"Theoretical m/z 189.982468, Mass diff 0.001 (0 ppm), Formula C6H6ClNO2P"
193.92152	756917	"Theoretical m/z 193.923239, Mass diff 0.001 (0 ppm), Formula C4H2ClNO2PS"
195.91879	440344	"Theoretical m/z 195.917759, Mass diff -0.002 (0 ppm), Formula C7ClNPS"
196.9185	36694012
197.92644	4557616
198.91551	35393472	"Theoretical m/z 198.915408, Mass diff -0.001 (0 ppm), Formula C2H6Cl3O2S"
199.92346	4775898	"Theoretical m/z 199.922366, Mass diff -0.002 (0 ppm), Formula C7HCl2NP"
200.91254	11553417	"Theoretical m/z 200.909929, Mass diff -0.003 (0 ppm), Formula C5H4Cl3S"
201.92049	1764480	"Theoretical m/z 201.92276, Mass diff 0.002 (0 ppm), Formula C3H3Cl2NO3P"
202.90955	1181031
206.93932	1749968	"Theoretical m/z 206.940269, Mass diff 0 (0 ppm), Formula C9HClO2P"
207.94707	10788566	"Theoretical m/z 207.948581, Mass diff 0.001 (0 ppm), Formula C6H5Cl2NOP"
208.93626	2640552	"Theoretical m/z 208.936144, Mass diff -0.001 (0 ppm), Formula C4H8Cl3OS"
209.94409	10202649	"Theoretical m/z 209.941652, Mass diff -0.003 (0 ppm), Formula C8HClNO2S"
210.9474	1412133
211.88779	1104476	"Theoretical m/z 211.889352, Mass diff 0.001 (0 ppm), Formula C4HCl2NOPS"
211.94112	4333986	"Theoretical m/z 211.943495, Mass diff 0.002 (0 ppm), Formula C5H5Cl2NO2P"
212.8956	7137650	"Theoretical m/z 212.894673, Mass diff -0.001 (0 ppm), Formula C2H4Cl3O3S"
213.8849	1764534	"Theoretical m/z 213.881679, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOPS"
213.899	663070
214.89259	6606239	"Theoretical m/z 214.889194, Mass diff -0.004 (0 ppm), Formula C5H2Cl3OS"
215.88174	664421	"Theoretical m/z 215.884266, Mass diff 0.002 (0 ppm), Formula C3HCl2NO2PS"
216.88968	2324226
225.93878	489122	"Theoretical m/z 225.938016, Mass diff -0.001 (0 ppm), Formula C9H3Cl2NP"
229.87967	640955	"Theoretical m/z 229.876594, Mass diff -0.004 (0 ppm), Formula CH4Cl3NO2PS"
239.88225	427788	"Theoretical m/z 239.884266, Mass diff 0.001 (0 ppm), Formula C5HCl2NO2PS"
240.92662	463998	"Theoretical m/z 240.92799, Mass diff 0.001 (0 ppm), Formula C9H3ClO2PS"
242.92395	486628	"Theoretical m/z 242.920494, Mass diff -0.004 (0 ppm), Formula C7H6Cl3OS"
243.88699	4519739	"Theoretical m/z 243.888873, Mass diff 0.001 (0 ppm), Formula C5H2Cl3NO2P"
245.88402	4223773	"Theoretical m/z 245.883394, Mass diff -0.001 (0 ppm), Formula C8Cl3NP"
247.88109	1369686	"Theoretical m/z 247.883788, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3P"
256.88507	3421436
257.89288	31084750	"Theoretical m/z 257.894831, Mass diff 0.001 (0 ppm), Formula C5H3Cl2NO3PS"
258.8822	3825239	"Theoretical m/z 258.879023, Mass diff -0.004 (0 ppm), Formula C6H2Cl3O3S"
259.88986	21598186	"Theoretical m/z 259.889528, Mass diff -0.001 (0 ppm), Formula C9HCl3NS"
260.89352	1413432
261.8866	4314280
275.85889	3829081
276.84805	405806	"Theoretical m/z 276.84496, Mass diff -0.004 (0 ppm), Formula C5HCl3O3PS"
277.8559	4171770	"Theoretical m/z 277.855465, Mass diff -0.001 (0 ppm), Formula C8Cl3NPS"
279.85281	1626363	"Theoretical m/z 279.855859, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3PS"
284.9158	518854
285.92404	14144100
286.92767	1298717
287.92099	11001270	"Theoretical m/z 287.918459, Mass diff -0.003 (0 ppm), Formula C4H10Cl3NO3PS"
288.92483	716388
289.91806	3346028	"Theoretical m/z 289.921222, Mass diff 0.003 (0 ppm), Formula C7H7Cl3NO3S"
291.85373	1992590
291.90671	592455
293.85071	2569438	"Theoretical m/z 293.850379, Mass diff -0.001 (0 ppm), Formula C8Cl3NOPS"
295.8476	1313956
303.88998	1159838
305.8869	1213005
312.94742	490437
313.95514	25798238
314.95871	2621611
315.95203	17337526
316.95572	1594724
317.94913	3444610
447.34415	603101

NAME: Fenoxaprop-ethyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2684.3
PRECURSORMZ: 361.06937
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H16ClNO5
INCHIKEY: PQKBPHSEKWERTG-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 79
73.02811	327646	"Theoretical m/z 73.028408, Mass diff 0 (4.08 ppm), SMILES O=COCC, Annotation [C3H6O2-H]+, Rule of HR True"
75.02259	1189232	"Theoretical m/z 75.022928, Mass diff 0 (4.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
76.03041	1501106	"Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03823	574706	"Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.92526	299320
81.06953	444271	"Theoretical m/z 81.069878, Mass diff 0 (-4.29 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
81.92322	316244
94.04093	5538787	"Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04871	794984	"Theoretical m/z 95.049141, Mass diff 0 (-4.53 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08513	881668	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
109.02795	377308	"Theoretical m/z 109.028408, Mass diff 0 (4.2 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True"
111.99434	535966	"Theoretical m/z 111.994915, Mass diff 0 (0 ppm), Formula C8O"
113.99142	300272
119.0486	4224172	"Theoretical m/z 119.049142, Mass diff 0.001 (4.55 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
120.05641	1338851	"Theoretical m/z 120.056967, Mass diff 0.001 (4.64 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
121.02786	1391518	"Theoretical m/z 121.028406, Mass diff 0.001 (4.51 ppm), SMILES OC1=CC=C(OC)C=C1, Annotation [C7H8O2-3H]+, Rule of HR True"
123.99429	395623	"Theoretical m/z 123.994851, Mass diff 0.001 (4.53 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.03804	457464	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
126.04579	744426
127.04107	639783	"Theoretical m/z 127.042199, Mass diff 0.001 (0 ppm), Formula C9H5N"
139.98909	1833257	"Theoretical m/z 139.98977, Mass diff 0.001 (4.86 ppm), SMILES OC=1C=C(C=CC=1(N))Cl, Annotation [C6H6ClNO-3H]+, Rule of HR True"
141.98616	574828
144.02017	941980
145.01863	339691
152.04875	623897	"Theoretical m/z 152.047344, Mass diff -0.002 (0 ppm), Formula C8H8O3"
153.05652	1821893	"Theoretical m/z 153.057849, Mass diff 0.001 (0 ppm), Formula C11H7N"
154.06436	1237981	"Theoretical m/z 154.065674, Mass diff 0.001 (0 ppm), Formula C11H8N"
162.00969	1327979	"Theoretical m/z 162.011052, Mass diff 0.001 (0 ppm), Formula C9H5ClN"
164.04866	1161164
165.05649	1201932
166.00458	437575	"Theoretical m/z 166.005966, Mass diff 0.001 (0 ppm), Formula C8H5ClNO"
167.98386	1145919	"Theoretical m/z 167.984684, Mass diff 0.001 (4.9 ppm), SMILES OC1=NC=2C=CC(=CC=2(O1))Cl, Annotation [C7H4ClNO2-H]+, Rule of HR True"
168.99164	702260
169.98084	435745	"Theoretical m/z 169.979752, Mass diff -0.002 (0 ppm), Formula C10HClN"
170.05916	1119927	"Theoretical m/z 170.060589, Mass diff 0.001 (0 ppm), Formula C11H8NO"
173.01442	324207	"Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
180.02016	756685	"Theoretical m/z 180.021617, Mass diff 0.001 (0 ppm), Formula C9H7ClNO"
180.08	446325	"Theoretical m/z 180.08078, Mass diff -0.001 (-4.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.05136	523721
182.05911	4272500
183.06261	609850
188.02519	1861648	"Theoretical m/z 188.026702, Mass diff 0.001 (0 ppm), Formula C11H7ClN"
189.02855	336461
190.0222	654382
200.02513	316380	"Theoretical m/z 200.026702, Mass diff 0.001 (0 ppm), Formula C12H7ClN"
204.02	482956	"Theoretical m/z 204.021617, Mass diff 0.001 (0 ppm), Formula C11H7ClNO"
205.02798	328710	"Theoretical m/z 205.028954, Mass diff 0 (0 ppm), Formula C14H5O2"
207.03131	705223	"Theoretical m/z 207.031475, Mass diff 0 (0.8 ppm), SMILES N2=C(OC1=CC=CC=C1)OC=3C=CC=CC2=3, Annotation [C13H9NO2-4H]+, Rule of HR False"
209.04614	362480
209.08269	934678
216.02004	970263	"Theoretical m/z 216.021617, Mass diff 0.001 (0 ppm), Formula C12H7ClNO"
217.02795	982305	"Theoretical m/z 217.028954, Mass diff 0 (0 ppm), Formula C15H5O2"
218.01698	501890
219.02487	296926	"Theoretical m/z 219.023475, Mass diff -0.002 (0 ppm), Formula C18H3"
232.01494	879410	"Theoretical m/z 232.016531, Mass diff 0.001 (0 ppm), Formula C12H7ClNO2"
233.02292	540125
234.0118	327855	"Theoretical m/z 234.011052, Mass diff -0.001 (0 ppm), Formula C15H5ClN"
238.04875	1321828	"Theoretical m/z 238.048225, Mass diff -0.001 (0 ppm), Formula C8H13ClNO5"
242.03564	1270350	"Theoretical m/z 242.037267, Mass diff 0.001 (0 ppm), Formula C14H9ClNO"
244.05128	2840642	"Theoretical m/z 244.052917, Mass diff 0.001 (0 ppm), Formula C14H11ClNO"
245.05446	467422
246.04817	1010811	"Theoretical m/z 246.052823, Mass diff 0.004 (0 ppm), Formula C13H10O5"
259.00201	412450	"Theoretical m/z 259.003088, Mass diff 0.001 (4.16 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3-2H]+, Rule of HR False"
260.04614	3007942	"Theoretical m/z 260.047831, Mass diff 0.001 (0 ppm), Formula C14H11ClNO2"
261.01758	7723234	"Theoretical m/z 261.018739, Mass diff 0.001 (4.44 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3]+, Rule of HR False"
262.02081	1923819
263.01465	2455840	"Theoretical m/z 263.011111, Mass diff -0.004 (0 ppm), Formula C13H8ClO4"
264.01773	314205
270.03049	1483589	"Theoretical m/z 270.031646, Mass diff 0.001 (4.28 ppm), SMILES N(=COC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)Cl, Annotation [C15H14ClNO2-5H]+, Rule of HR True"
272.02753	760118
287.03305	296198	"Theoretical m/z 287.034369, Mass diff 0.001 (4.6 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-2H]+, Rule of HR False"
288.04086	28911986	"Theoretical m/z 288.042194, Mass diff 0.001 (4.63 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-H]+, Rule of HR True"
289.04425	4778336
290.03787	9441578	"Theoretical m/z 290.037267, Mass diff -0.001 (0 ppm), Formula C18H9ClNO"
291.04123	1507853
361.06937	19323494	"Theoretical m/z 361.071168, Mass diff 0.002 (4.98 ppm), SMILES O=C(OCC)C(OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3)C, Annotation [C18H16ClNO5]+, Rule of HR False"
362.07282	3662082
363.0661	5954165
364.06961	1150464

NAME: Atrazine
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1730.4
PRECURSORMZ: 215.0921
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H14ClN5
INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N
INCHI: 
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 75
70.07738	261744	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.06	172547
79.05386	328258	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.04911	107632	"Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
81.06952	97629	"Theoretical m/z 81.069878, Mass diff 0 (-4.41 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07732	207044	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08512	204813	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09296	125902	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.10078	443984	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.99442	161318	"Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN"
88.97107	196092
90.0101	172752	"Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN"
91.51465	86883
92.05714	96909
92.06162	91527	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
92.52242	1090487
93.00958	412070
93.52097	236223
97.02797	84433	"Theoretical m/z 97.028099, Mass diff 0 (0 ppm), Formula H6ClN4"
99.53011	70571
101.52764	74698
104.00047	976893
105.0209	690149	"Theoretical m/z 105.021404, Mass diff 0 (4.8 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True"
105.99753	474886
106.04075	69716	"Theoretical m/z 106.040522, Mass diff -0.001 (0 ppm), Formula C5H4N3"
107.01794	269665
109.1006	137269	"Theoretical m/z 109.101725, Mass diff 0.001 (0 ppm), Formula C8H13"
110.04558	651494	"Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5"
110.07068	76115
111.11627	123377	"Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15"
116.00039	107534
117.00822	119898
117.06925	157369
119.03648	183176	"Theoretical m/z 119.037052, Mass diff 0.001 (4.8 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True"
119.08498	199018
123.06579	239874
130.01602	627085	"Theoretical m/z 130.016656, Mass diff 0.001 (4.89 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-3H]+, Rule of HR True"
131.01115	366426
132.03165	945436	"Theoretical m/z 132.032306, Mass diff 0.001 (4.97 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-H]+, Rule of HR True"
133.01285	166104
133.03499	108959
134.02866	280418
135.0658	145267
136.06105	233412
139.08002	182459
142.9919	184538
145.01421	638693
146.022	171425
147.01125	106950
150.07671	78096	"Theoretical m/z 150.077417, Mass diff 0.001 (4.71 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-3H]+, Rule of HR True"
152.09222	166058
158.02193	850716
159.02351	233090
159.04242	82015	"Theoretical m/z 159.043196, Mass diff 0.001 (4.88 ppm), SMILES N=1C=NC(=NC=1NCC)Cl, Annotation [C5H7ClN4+H]+, Rule of HR True"
160.01897	356657
164.09219	245467
172.03751	1351730
173.04529	1792233
174.03455	653244
175.04231	580003
176.04572	108899
180.12338	150248
184.08728	126076
188.0502	70002
189.05804	95496
198.05301	195391	"Theoretical m/z 198.054648, Mass diff 0.001 (0 ppm), Formula C7H9ClN5"
200.06863	6802994
201.07194	505458
202.06563	2472036
203.06898	254460
214.08426	385837	"Theoretical m/z 214.085948, Mass diff 0.001 (0 ppm), Formula C8H13ClN5"
215.0921	2052648
216.09541	249078
217.08914	867877
218.09242	127146

NAME: Malathion
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1964.4
PRECURSORMZ: 173.07994
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19O6PS2
INCHIKEY: JXSJBGJIGXNWCI-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 55
71.01244	949595	"Theoretical m/z 71.012758, Mass diff 0 (4.47 ppm), SMILES O=C(OC)C, Annotation [C3H6O2-3H]+, Rule of HR True"
73.06446	406093	"Theoretical m/z 73.06534, Mass diff 0 (0 ppm), Formula C4H9O"
74.98961	405308	"Theoretical m/z 74.990461, Mass diff 0 (0 ppm), Formula C2H3OS"
78.99399	6488444	"Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
86.98956	1106725	"Theoretical m/z 86.990461, Mass diff 0 (0 ppm), Formula C3H3OS"
92.05718	395036
93.0096	28995046	"Theoretical m/z 93.00999, Mass diff 0 (4.2 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
94.01288	550290
94.04093	6000624	"Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
94.91693	1833645	"Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2"
94.97112	1435225	"Theoretical m/z 94.9715, Mass diff 0 (4 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True"
95.0443	600275
95.92477	780220
99.00722	25639558	"Theoretical m/z 99.008219, Mass diff 0 (0 ppm), Formula C4H3O3"
100.01504	2334958
101.02289	1047346	"Theoretical m/z 101.023869, Mass diff 0 (0 ppm), Formula C4H5O3"
102.98436	2181288	"Theoretical m/z 102.985375, Mass diff 0 (0 ppm), Formula C3H3O2S"
103.05376	1915079	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.02543	467681	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
110.96589	1406476	"Theoretical m/z 110.966411, Mass diff 0.001 (4.7 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True"
114.98428	583805	"Theoretical m/z 114.985375, Mass diff 0.001 (0 ppm), Formula C4H3O2S"
117.01768	3906636	"Theoretical m/z 117.018784, Mass diff 0.001 (0 ppm), Formula C4H5O4"
117.05673	3769636	"Theoretical m/z 117.055169, Mass diff -0.002 (0 ppm), Formula C5H9O3"
117.06929	3204899	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
118.96133	423162	"Theoretical m/z 118.962532, Mass diff 0.001 (0 ppm), Formula C3H3OS2"
124.98147	38912148	"Theoretical m/z 124.982067, Mass diff 0.001 (4.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
125.9848	1129226
126.03055	1468480	"Theoretical m/z 126.03114, Mass diff 0.001 (4.68 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-4H]+, Rule of HR False"
126.97726	3107877
127.03834	23198548	"Theoretical m/z 127.038965, Mass diff 0.001 (4.92 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-3H]+, Rule of HR True"
128.04173	1850689
128.9763	612134	"Theoretical m/z 128.977527, Mass diff 0.001 (0 ppm), Formula CH6O3PS"
131.01552	3167887	"Theoretical m/z 131.016122, Mass diff 0.001 (4.6 ppm), SMILES O=C(OCC)C(C)S, Annotation [C5H10O2S-3H]+, Rule of HR True"
131.07236	808521
132.02318	511895
141.98419	482571
142.99194	11322129	"Theoretical m/z 142.993177, Mass diff 0.001 (0 ppm), Formula C2H8O3PS"
144.98772	452780
145.04881	4884207	"Theoretical m/z 145.049533, Mass diff 0.001 (4.99 ppm), SMILES O=C(O)CCC(=O)OCC, Annotation [C6H10O4-H]+, Rule of HR True"
146.99254	2046919	"Theoretical m/z 146.992963, Mass diff 0 (0 ppm), Formula C4H3O6"
156.95335	2536368	"Theoretical m/z 156.954136, Mass diff 0.001 (5 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True"
157.96117	6822792
158.96906	929890	"Theoretical m/z 158.969786, Mass diff 0.001 (4.56 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True"
159.01022	1551232
159.95696	622680
171.02333	419486	"Theoretical m/z 171.024477, Mass diff 0.001 (0 ppm), Formula C4H12O3PS"
173.07994	13637609
174.08334	1086811
182.96886	598669
198.9637	433466
210.96362	1968790
226.9584	716342
237.95076	480123
254.95329	1116105
255.99764	1089340

NAME: Metazachlor
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2036.8
PRECURSORMZ: 277.09604
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H16ClN3O
INCHIKEY: STEPQTYSZVCJPV-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 50
77.03825	83458	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.994	43233
79.0539	359422	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
79.92526	59386
81.04439	2074732	"Theoretical m/z 81.044727, Mass diff 0 (4.16 ppm), SMILES N1=CC=CN1C, Annotation [C4H6N2-H]+, Rule of HR True"
82.04771	103804
85.02806	69847
85.10082	50345	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.03585	56207	"Theoretical m/z 86.035437, Mass diff -0.001 (0 ppm), Formula C2H4N3O"
87.98786	43473
90.04605	131126	"Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
94.04092	1950496	"Theoretical m/z 94.041313, Mass diff 0 (-4.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.01237	131456
95.04425	254982
96.02018	58032	"Theoretical m/z 96.021617, Mass diff 0.001 (0 ppm), Formula C2H7ClNO"
103.05378	165563	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.04901	74534	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
107.04867	71737	"Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.04393	153397	"Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
116.04897	59357	"Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N"
117.05675	1349584	"Theoretical m/z 117.057301, Mass diff 0.001 (4.7 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.06456	142923	"Theoretical m/z 118.065126, Mass diff 0.001 (4.79 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
121.06423	71163	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
122.9434	50925
131.07236	142501	"Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False"
132.08018	3016973	"Theoretical m/z 132.080774, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
133.05154	118774	"Theoretical m/z 133.052764, Mass diff 0.001 (0 ppm), Formula C8H7NO"
133.07538	92732	"Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2"
133.08795	3972914	"Theoretical m/z 133.088599, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
134.09575	1543144
136.03865	93433
141.06911	66256	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
149.0226	177833
160.07489	836970
166.04096	85970	"Theoretical m/z 166.042352, Mass diff 0.001 (0 ppm), Formula C9H9ClN"
167.08462	155907	"Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11"
176.04465	108953
185.10634	73311
192.07568	255251
194.05499	120887
196.03276	144461
200.87195	57736
207.03139	174261	"Theoretical m/z 207.031966, Mass diff 0.001 (2.78 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN)CCl, Annotation [C10H13ClN2O-5H]+, Rule of HR True"
209.05917	1136614
210.06252	466364
211.05621	671226
212.05963	87013
228.11202	176700	"Theoretical m/z 228.113132, Mass diff 0.001 (4.88 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CN2N=CC=C2, Annotation [C13H15N3O-H]+, Rule of HR True"
229.11522	49165
262.07315	59165	"Theoretical m/z 262.074176, Mass diff 0.001 (3.92 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN2N=CC=C2)CCl, Annotation [C13H14ClN3O-H]+, Rule of HR True"

NAME: Metolachlor
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1956.2
PRECURSORMZ: 238.09814
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H22ClNO2
INCHIKEY: WVQBLGZPHOPPFO-UHFFFAOYSA-N
INCHI: 
SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 41
77.03823	7776205	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.99399	3409464
79.05389	3161294	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
89.03818	3284900	"Theoretical m/z 89.038575, Mass diff 0 (4.44 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
93.00963	12502377	"Theoretical m/z 93.010717, Mass diff 0.001 (0 ppm), Formula C3H6ClO"
94.04093	5696374	"Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
99.00722	11209307
103.05376	6718184	"Theoretical m/z 103.054223, Mass diff 0 (4.5 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.06155	3642395	"Theoretical m/z 104.062048, Mass diff 0 (4.79 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-2H]+, Rule of HR False"
105.06941	3488756	"Theoretical m/z 105.069873, Mass diff 0 (4.41 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
115.05371	11983255	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
116.06147	3350137	"Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8"
117.05673	19818100	"Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
118.06454	11058257	"Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
119.07243	5857706	"Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N"
120.08022	5385364	"Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
124.98149	17235604	"Theoretical m/z 124.979417, Mass diff -0.003 (0 ppm), Formula C6H2ClO"
127.03838	10888417
128.06143	3198012	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
130.06455	16430164	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
131.07236	25081820	"Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-4H]+, Rule of HR False"
132.08014	15591055	"Theoretical m/z 132.080774, Mass diff 0.001 (4.8 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-3H]+, Rule of HR True"
133.08797	23631574	"Theoretical m/z 133.088599, Mass diff 0.001 (4.72 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-2H]+, Rule of HR False"
134.09576	21821276	"Theoretical m/z 134.096424, Mass diff 0.001 (4.95 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-H]+, Rule of HR True"
142.99196	4611110	"Theoretical m/z 142.989982, Mass diff -0.003 (0 ppm), Formula C6H4ClO2"
144.08008	11162664	"Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
145.08789	10172330	"Theoretical m/z 145.089149, Mass diff 0.001 (0 ppm), Formula C10H11N"
146.09567	35772320	"Theoretical m/z 146.096974, Mass diff 0.001 (0 ppm), Formula C10H12N"
147.09903	5613266
158.09566	3414735	"Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
160.11133	7963553	"Theoretical m/z 160.112069, Mass diff 0.001 (4.62 ppm), SMILES C1=CC(=C(NCC)C(=C1)CC)C, Annotation [C11H17N-3H]+, Rule of HR True"
162.12685	314267296
163.13014	38333436
173.07993	5563966
174.12685	3433206
211.07481	14749272	"Theoretical m/z 211.075837, Mass diff 0.001 (4.87 ppm), SMILES O=C(NC1=C(C=CC=C1CC)C)CCl, Annotation [C11H14ClNO]+, Rule of HR False"
213.07184	4670183	"Theoretical m/z 213.068232, Mass diff -0.004 (0 ppm), Formula C11H14ClO2"
238.09814	132132456	"Theoretical m/z 238.099323, Mass diff 0.001 (4.97 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)CC)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True"
239.10146	18330366
240.09514	43154992
241.09845	5849990

NAME: Methyl parathion
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1890
PRECURSORMZ: 262.99982
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H10NO5PS
INCHIKEY: RLBIQVVOMOPOHC-UHFFFAOYSA-N
INCHI: 
SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 79
74.01473	230991
75.02255	315655
76.03039	331758	"Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.0382	319276	"Theoretical m/z 77.038578, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04604	417106	"Theoretical m/z 78.046403, Mass diff 0 (4.65 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
78.99396	10612297	"Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
79.05383	211156
79.9252	446140
79.94762	348757
80.04906	464179	"Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
81.03311	189631	"Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
81.0695	181383	"Theoretical m/z 81.069878, Mass diff 0 (-4.66 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
81.92317	241006
81.98679	212042	"Theoretical m/z 81.988032, Mass diff 0.001 (0 ppm), Formula H5NPS"
89.03814	184886	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.0538	230871	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.02522	448969	"Theoretical m/z 92.025664, Mass diff 0 (4.82 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False"
93.00958	4055722	"Theoretical m/z 93.00999, Mass diff 0 (4.41 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
93.06943	164593	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
93.94087	177298
93.9632	180518
94.97102	792717
94.99454	402300	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
96.00234	1238172	"Theoretical m/z 96.003682, Mass diff 0.001 (0 ppm), Formula CH7NPS"
97.02796	224921	"Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
106.04081	581952	"Theoretical m/z 106.041865, Mass diff 0.001 (0 ppm), Formula C7H6O"
106.99446	653912	"Theoretical m/z 106.995546, Mass diff 0.001 (0 ppm), Formula C6H3S"
107.04861	940684	"Theoretical m/z 107.049141, Mass diff -0.001 (-4.96 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.04383	605229
109.00436	10640621
110.00773	262928
110.96584	456958
111.04349	273021	"Theoretical m/z 111.044604, Mass diff 0.001 (0 ppm), Formula C6H7O2"
121.01004	302545	"Theoretical m/z 121.011196, Mass diff 0.001 (0 ppm), Formula C7H5S"
121.06419	313519	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
122.94338	665434	"Theoretical m/z 122.945833, Mass diff 0.002 (0 ppm), Formula C5PS"
123.04343	949427	"Theoretical m/z 123.044604, Mass diff 0.001 (0 ppm), Formula C7H7O2"
124.02094	1268815	"Theoretical m/z 124.022095, Mass diff 0.001 (0 ppm), Formula C6H6NS"
124.98142	15943677
126.0305	542696	"Theoretical m/z 126.031694, Mass diff 0.001 (0 ppm), Formula C6H6O3"
127.01478	13822841	"Theoretical m/z 127.01602, Mass diff 0.001 (0 ppm), Formula C2H8O4P"
128.01813	299160
128.06134	276997	"Theoretical m/z 128.062911, Mass diff 0.001 (0 ppm), Formula C6H11NP"
135.03081	179905	"Theoretical m/z 135.029348, Mass diff -0.002 (0 ppm), Formula C4H7O5"
136.03859	1776318	"Theoretical m/z 136.037173, Mass diff -0.002 (0 ppm), Formula C4H8O5"
136.99226	1875658	"Theoretical m/z 136.990855, Mass diff -0.002 (0 ppm), Formula C3H5O4S"
137.04639	307788	"Theoretical m/z 137.044998, Mass diff -0.002 (0 ppm), Formula C4H9O5"
138.00006	694093	"Theoretical m/z 138.00136, Mass diff 0.001 (0 ppm), Formula C6H4NOS"
138.99362	579970	"Theoretical m/z 138.994891, Mass diff 0.001 (0 ppm), Formula C6H4O2P"
139.02045	284231	"Theoretical m/z 139.021761, Mass diff 0.001 (0 ppm), Formula C7H7OS"
142.99187	2494520
151.00775	245090	"Theoretical m/z 151.006505, Mass diff -0.002 (0 ppm), Formula C4H7O4S"
153.04117	1352222
153.96277	199383	"Theoretical m/z 153.959889, Mass diff -0.003 (0 ppm), Formula C5NO3S"
154.01694	599216	"Theoretical m/z 154.017404, Mass diff 0 (0 ppm), Formula C3H8NO4S"
154.97055	971376	"Theoretical m/z 154.972047, Mass diff 0.001 (0 ppm), Formula C6H4OPS"
168.01041	418019	"Theoretical m/z 168.011924, Mass diff 0.001 (0 ppm), Formula C7H6NO2S"
169.01825	200937	"Theoretical m/z 169.017069, Mass diff -0.002 (0 ppm), Formula C4H9O5S"
171.97325	637931	"Theoretical m/z 171.970454, Mass diff -0.003 (0 ppm), Formula C5H2NO4S"
185.98869	203823
199.95548	217680
200.00957	1349822
200.9762	313763	"Theoretical m/z 200.976983, Mass diff 0.001 (3.9 ppm), SMILES OP(OC1=CC=CC=C1)(OC)=S, Annotation [C7H9O3PS-3H]+, Rule of HR True"
201.98372	373685
207.03124	216437	"Theoretical m/z 207.032719, Mass diff 0.001 (0 ppm), Formula C7H11O5S"
215.99934	1138625
217.00749	302137	"Theoretical m/z 217.008274, Mass diff 0.001 (3.61 ppm), SMILES O(C1=CC=CC=C1)P(OC)(OC)=S, Annotation [C8H11O3PS-H]+, Rule of HR True"
217.97864	270690
231.98158	532514
233.02577	2283692
234.02956	173590
245.99713	5541160
247.00496	836501
247.99373	302399
249.99196	246326
261.99204	249212	"Theoretical m/z 261.993905, Mass diff 0.001 (0 ppm), Formula C8H9NO5PS"
262.99982	14290651
264.00342	1173219
264.99548	781108

NAME: Pendimethalin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2044.6
PRECURSORMZ: 281.13574
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H19N3O4
INCHIKEY: CHIFOSRWCNZCFN-UHFFFAOYSA-N
INCHI: 
SMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 86
76.03043	841727	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
77.03824	8385225	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04609	3776124	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05389	4927148	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.04912	1489014	"Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
81.04438	13552781	"Theoretical m/z 81.045273, Mass diff 0 (0 ppm), Formula C4H5N2"
89.0382	3600019	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04605	3162845	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
94.04096	6714399	"Theoretical m/z 94.041313, Mass diff 0 (-3.76 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04875	1341541	"Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
102.04597	1278049	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05379	5557358	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.04903	5423590	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
105.06944	5863095	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.06467	4673628	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.05991	2263036	"Theoretical m/z 107.060923, Mass diff 0 (0 ppm), Formula C6H7N2"
108.04392	1045268	"Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
115.05373	3185096	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04897	4016377	"Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N"
117.05676	13146897	"Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
118.06457	12049122	"Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
119.05984	10637376	"Theoretical m/z 119.060923, Mass diff 0.001 (0 ppm), Formula C7H7N2"
120.04384	2487784	"Theoretical m/z 120.044939, Mass diff 0.001 (0 ppm), Formula C7H6NO"
120.0802	4488359	"Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
121.06427	2065418	"Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
128.06146	1146492	"Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
129.04413	1490980	"Theoretical m/z 129.045273, Mass diff 0.001 (0 ppm), Formula C8H5N2"
130.06456	6187926	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
131.05983	6593012	"Theoretical m/z 131.060923, Mass diff 0.001 (0 ppm), Formula C8H7N2"
132.08018	27616614	"Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N"
133.08797	27363510	"Theoretical m/z 133.089149, Mass diff 0.001 (0 ppm), Formula C9H11N"
134.09578	12807072	"Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N"
135.05464	2498422	"Theoretical m/z 135.055838, Mass diff 0.001 (0 ppm), Formula C7H7N2O"
142.06447	1667280	"Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N"
143.07228	2794658	"Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N"
144.08011	5955085	"Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
145.07535	6023043	"Theoretical m/z 145.076573, Mass diff 0.001 (0 ppm), Formula C9H9N2"
146.08316	6449711
147.05458	6371508	"Theoretical m/z 147.055294, Mass diff 0.001 (4.86 ppm), SMILES O=[N+]C=1C=C(C(=CC=1(N))C)C, Annotation [C8H11N2O-4H]+, Rule of HR False"
148.06232	2687785
149.02258	1026894	"Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3"
156.07999	1194232	"Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N"
157.07527	1746552	"Theoretical m/z 157.076573, Mass diff 0.001 (0 ppm), Formula C10H9N2"
158.09567	3225938	"Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
159.0909	4006521	"Theoretical m/z 159.092223, Mass diff 0.001 (0 ppm), Formula C10H11N2"
160.0749	9296888	"Theoretical m/z 160.076239, Mass diff 0.001 (0 ppm), Formula C10H10NO"
161.07013	10423381	"Theoretical m/z 161.071488, Mass diff 0.001 (0 ppm), Formula C9H9N2O"
162.07793	21376598	"Theoretical m/z 162.076633, Mass diff -0.002 (0 ppm), Formula C6H12NO4"
163.04936	4904278
164.05713	2665805
171.09078	1416862	"Theoretical m/z 171.092223, Mass diff 0.001 (0 ppm), Formula C11H11N2"
172.09851	3107982	"Theoretical m/z 172.100048, Mass diff 0.001 (0 ppm), Formula C11H12N2"
173.10646	3473196	"Theoretical m/z 173.107873, Mass diff 0.001 (0 ppm), Formula C11H13N2"
174.09047	7633312	"Theoretical m/z 174.091889, Mass diff 0.001 (0 ppm), Formula C11H12NO"
175.08565	1938075	"Theoretical m/z 175.087138, Mass diff 0.001 (0 ppm), Formula C10H11N2O"
176.04465	1853751	"Theoretical m/z 176.045455, Mass diff 0.001 (4.57 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-5H]+, Rule of HR True"
176.05704	1059368
177.06488	1960598	"Theoretical m/z 177.066403, Mass diff 0.001 (0 ppm), Formula C9H9N2O2"
178.06032	1178244	"Theoretical m/z 178.061105, Mass diff 0.001 (4.41 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-3H]+, Rule of HR True"
179.06807	1612188	"Theoretical m/z 179.06893, Mass diff 0.001 (4.8 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-2H]+, Rule of HR False"
180.07582	1371853
187.08554	854522
188.1172	977302	"Theoretical m/z 188.118772, Mass diff 0.001 (0 ppm), Formula C11H14N3"
189.07616	2423019	"Theoretical m/z 189.078979, Mass diff 0.002 (0 ppm), Formula C11H11NO2"
190.06014	1857547	"Theoretical m/z 190.062994, Mass diff 0.002 (0 ppm), Formula C11H10O3"
191.06793	16507120	"Theoretical m/z 191.070819, Mass diff 0.002 (0 ppm), Formula C11H11O3"
192.0757	9191118	"Theoretical m/z 192.077302, Mass diff 0.001 (0 ppm), Formula C9H10N3O2"
193.07918	1631926
194.05501	2362425
202.09644	2545402	"Theoretical m/z 202.098037, Mass diff 0.001 (0 ppm), Formula C11H12N3O"
203.06805	988449	"Theoretical m/z 203.070819, Mass diff 0.002 (0 ppm), Formula C12H11O3"
208.07066	16852952	"Theoretical m/z 208.071661, Mass diff 0.001 (4.81 ppm), SMILES O=[N+]C=1C(NC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C9H12N3O3-2H]+, Rule of HR False"
209.05919	11820053	"Theoretical m/z 209.056232, Mass diff -0.004 (0 ppm), Formula C9H9N2O4"
210.06245	1323357
211.05626	3254151
218.0914	1578222	"Theoretical m/z 218.092406, Mass diff 0.001 (4.61 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-5H]+, Rule of HR True"
219.09938	956473	"Theoretical m/z 219.100231, Mass diff 0.001 (3.89 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-4H]+, Rule of HR False"
220.10707	4627898	"Theoretical m/z 220.108056, Mass diff 0.001 (4.48 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-3H]+, Rule of HR True"
228.11204	1177836	"Theoretical m/z 228.113687, Mass diff 0.001 (0 ppm), Formula C13H14N3O"
234.08623	950909	"Theoretical m/z 234.087322, Mass diff 0.001 (4.67 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-4H]+, Rule of HR False"
236.10188	2805440	"Theoretical m/z 236.102972, Mass diff 0.001 (4.63 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-2H]+, Rule of HR False"
252.09671	72876288	"Theoretical m/z 252.097889, Mass diff 0.001 (4.68 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NCCC))[N+](=O)[O-])C)C, Annotation [C11H15N3O4-H]+, Rule of HR True"
253.10007	9300746
254.10142	738944
263.12518	1621080
281.13574	2778753	"Theoretical m/z 281.136994, Mass diff 0.001 (4.46 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NC(CC)CC))[N+](=O)[O-])C)C, Annotation [C13H19N3O4]+, Rule of HR False"

NAME: Phosmet
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2460.2
PRECURSORMZ: 316.99213
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H7NO4
INCHIKEY: WQINSVOOIJDOLJ-UHFFFAOYSA-N
INCHI: 
SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
76.03039	938223	"Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03818	1629764
78.91741	417336
78.99396	406285
79.05384	448837	"Theoretical m/z 79.054228, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
93.00958	2273096
104.02512	1400371
105.03298	1295700	"Theoretical m/z 105.033489, Mass diff 0.001 (4.84 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True"
124.94133	446127
124.98142	449841
130.02811	1679535	"Theoretical m/z 130.028747, Mass diff 0.001 (4.9 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO-5H]+, Rule of HR True"
133.02771	3772589
160.03839	32462268
161.0417	3305389
192.01024	413541

NAME: Terbufos
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1748.9
PRECURSORMZ: 288.04202
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H21O2PS3
INCHIKEY: XLNZEKHULJKQBA-UHFFFAOYSA-N
INCHI: 
SMILES: CCOP(=S)(OCC)SCSC(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 37
78.96666	4765344
79.94762	2117836
80.95544	4358990	"Theoretical m/z 80.956397, Mass diff 0 (0 ppm), Formula H2OPS"
93.00956	10686891	"Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P"
94.91688	2681445	"Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2"
96.95028	68486008	"Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS"
98.94604	3630837
103.05706	6923557
108.9866	12696377
111.9195	3408562
112.9273	3455122	"Theoretical m/z 112.928468, Mass diff 0.001 (0 ppm), Formula H2OPS2"
113.93516	4909655
114.96072	14302103
121.04064	8319740
124.98138	20664108
126.97716	1323476
128.9221	20953470	"Theoretical m/z 128.923383, Mass diff 0.001 (0 ppm), Formula H2O2PS2"
129.92996	2541324
130.9378	6774726	"Theoretical m/z 130.939033, Mass diff 0.001 (0 ppm), Formula H4O2PS2"
141.96626	13020066
142.93771	2560230	"Theoretical m/z 142.939033, Mass diff 0.001 (0 ppm), Formula CH4O2PS2"
143.96205	1456564
153.01244	16732426
156.95322	4932592
157.96104	3247980
158.96884	4280730
174.9095	22016342	"Theoretical m/z 174.911104, Mass diff 0.001 (0 ppm), Formula CH4O2PS3"
176.90529	2880794
184.98433	5459457
185.99216	5506018
186.94585	2200956
186.99994	7364585
202.94066	26631148
204.93648	3519234
230.97186	131917936
231.976	6664243
232.96759	17918554

NAME: Terbutylazine
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1758.8
PRECURSORMZ: 229.10765
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H16ClN5
INCHIKEY: FZXISNSWEXTPMF-UHFFFAOYSA-N
INCHI: 
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 45
71.06	2574508
79.00536	1694110	"Theoretical m/z 79.005751, Mass diff 0 (4.94 ppm), SMILES N=C(N)Cl, Annotation [CH3ClN2+H]+, Rule of HR True"
83.05996	9996581	"Theoretical m/z 83.060373, Mass diff 0 (4.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
86.97405	2458024	"Theoretical m/z 86.97445, Mass diff 0 (4.6 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2-3H]+, Rule of HR True"
90.01009	1268912	"Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN"
91.00533	5081380	"Theoretical m/z 91.005751, Mass diff 0 (4.62 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2+H]+, Rule of HR True"
93.01916	4409833	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
96.05514	11182075	"Theoretical m/z 96.05562, Mass diff 0 (4.99 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
99.53018	7325372
100.52873	2287886
104.00047	17744846
105.02094	1096196	"Theoretical m/z 105.021404, Mass diff 0 (4.42 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True"
105.99753	5459552
110.04558	6878760	"Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5"
119.03646	6373704	"Theoretical m/z 119.037052, Mass diff 0.001 (4.97 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True"
121.03348	2363708
130.00345	1933466
132.03163	15404442
134.02866	4431906
136.08624	7350887	"Theoretical m/z 136.087472, Mass diff 0.001 (0 ppm), Formula C7H10N3"
137.06886	2657750
138.07669	28113208
139.08002	1546901
145.01421	7832122
146.022	2180159
147.01122	2325250
158.02191	12520288
160.01894	3491026
172.03749	22085118
173.0453	46127464
174.03453	15223663
175.0423	14816009
176.05003	2875172
178.1077	3732423
186.05302	2237421
187.06079	2053570
197.05772	1530968	"Theoretical m/z 197.059399, Mass diff 0.001 (0 ppm), Formula C8H10ClN4"
212.06866	2628386	"Theoretical m/z 212.070298, Mass diff 0.001 (0 ppm), Formula C8H11ClN5"
214.08423	106836840
215.08742	10030403
216.08122	33948564
217.08455	3361684
229.10765	13517656
230.11087	1502857
231.10472	4342840

NAME: Trifluralin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1666.2
PRECURSORMZ: 335.10678
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H16F3N3O4
INCHIKEY: ZSDSQXJSNMTJDA-UHFFFAOYSA-N
INCHI: 
SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 66
75.00368	1780017	"Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2"
105.04421	6215666	"Theoretical m/z 105.045273, Mass diff 0.001 (0 ppm), Formula C6H5N2"
123.00341	2359458	"Theoretical m/z 123.004631, Mass diff 0.001 (0 ppm), Formula C7HF2"
125.01909	4473420	"Theoretical m/z 125.020282, Mass diff 0.001 (0 ppm), Formula C7H3F2"
126.01432	4692460	"Theoretical m/z 126.015531, Mass diff 0.001 (0 ppm), Formula C6H2F2N"
127.02215	3222447	"Theoretical m/z 127.020675, Mass diff -0.002 (0 ppm), Formula C3H5F2O3"
130.06448	2068956	"Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
131.00964	3356674	"Theoretical m/z 131.01086, Mass diff 0.001 (0 ppm), Formula C6H2F3"
132.01743	1741102	"Theoretical m/z 132.019787, Mass diff 0.002 (0 ppm), Formula C6H2N3O"
133.02527	2678984	"Theoretical m/z 133.02651, Mass diff 0.001 (0 ppm), Formula C6H4F3"
139.022	1886608	"Theoretical m/z 139.020675, Mass diff -0.002 (0 ppm), Formula C4H5F2O3"
140.02988	4014939	"Theoretical m/z 140.031181, Mass diff 0.001 (0 ppm), Formula C7H4F2N"
141.02513	3384482	"Theoretical m/z 141.02643, Mass diff 0.001 (0 ppm), Formula C6H3F2N2"
143.00952	3469162	"Theoretical m/z 143.009282, Mass diff -0.001 (0 ppm), Formula C4H3N2O4"
144.01735	1725840	"Theoretical m/z 144.019787, Mass diff 0.002 (0 ppm), Formula C7H2N3O"
145.02516	9547131	"Theoretical m/z 145.024932, Mass diff -0.001 (0 ppm), Formula C4H5N2O4"
146.02037	2666751	"Theoretical m/z 146.020181, Mass diff -0.001 (0 ppm), Formula C3H4N3O4"
147.02826	1679734	"Theoretical m/z 147.026904, Mass diff -0.002 (0 ppm), Formula C3H6F3O3"
148.03595	3371607	"Theoretical m/z 148.035831, Mass diff -0.001 (0 ppm), Formula C3H6N3O4"
151.03455	2908135	"Theoretical m/z 151.035932, Mass diff 0.001 (0 ppm), Formula C9H5F2"
152.02977	2116175	"Theoretical m/z 152.031181, Mass diff 0.001 (0 ppm), Formula C8H4F2N"
153.02501	3169999	"Theoretical m/z 153.02643, Mass diff 0.001 (0 ppm), Formula C7H3F2N2"
158.02034	3426164	"Theoretical m/z 158.020181, Mass diff -0.001 (0 ppm), Formula C4H4N3O4"
159.02812	8259080	"Theoretical m/z 159.026904, Mass diff -0.002 (0 ppm), Formula C4H6F3O3"
160.03592	10879528	"Theoretical m/z 160.035831, Mass diff -0.001 (0 ppm), Formula C4H6N3O4"
161.01994	2172381	"Theoretical m/z 161.020282, Mass diff 0 (0 ppm), Formula C10H3F2"
166.04541	2846394	"Theoretical m/z 166.046831, Mass diff 0.001 (0 ppm), Formula C9H6F2N"
171.01547	3008391	"Theoretical m/z 171.017008, Mass diff 0.001 (0 ppm), Formula C7H2F3N2"
172.03584	5619329	"Theoretical m/z 172.035831, Mass diff -0.001 (0 ppm), Formula C5H6N3O4"
173.03111	4059855	"Theoretical m/z 173.032658, Mass diff 0.001 (0 ppm), Formula C7H4F3N2"
174.01517	4747622
176.03076	3080337
185.04366	2044199	"Theoretical m/z 185.042554, Mass diff -0.002 (0 ppm), Formula C6H8F3O3"
186.03886	6180188	"Theoretical m/z 186.037803, Mass diff -0.002 (0 ppm), Formula C5H7F3NO3"
187.04658	5412949	"Theoretical m/z 187.048308, Mass diff 0.001 (0 ppm), Formula C8H6F3N2"
188.01807	7202588	"Theoretical m/z 188.017067, Mass diff -0.002 (0 ppm), Formula C4H5F3NO4"
189.02586	4436715	"Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2"
190.03371	2237859	"Theoretical m/z 190.032717, Mass diff -0.002 (0 ppm), Formula C4H7F3NO4"
198.05138	4117907	"Theoretical m/z 198.051481, Mass diff 0 (0 ppm), Formula C7H8N3O4"
199.04669	2982827	"Theoretical m/z 199.048308, Mass diff 0.001 (0 ppm), Formula C9H6F3N2"
200.05443	2274018	"Theoretical m/z 200.053453, Mass diff -0.002 (0 ppm), Formula C6H9F3NO3"
201.02588	3991150	"Theoretical m/z 201.02643, Mass diff 0 (0 ppm), Formula C11H3F2N2"
202.03369	9292457	"Theoretical m/z 202.032717, Mass diff -0.002 (0 ppm), Formula C5H7F3NO4"
206.02864	21375318
207.03156	1787997
212.06694	3459441	"Theoretical m/z 212.067131, Mass diff 0 (0 ppm), Formula C8H10N3O4"
213.06227	3684944	"Theoretical m/z 213.063958, Mass diff 0.001 (0 ppm), Formula C10H8F3N2"
214.07011	4170270	"Theoretical m/z 214.074228, Mass diff 0.004 (0 ppm), Formula C12H10N2O2"
217.00812	2440330
218.02858	2231219	"Theoretical m/z 218.026489, Mass diff -0.003 (0 ppm), Formula C8H6F2NO4"
219.02385	1693582
231.02382	1947284	"Theoretical m/z 231.025761, Mass diff 0.001 (0 ppm), Formula C13H5F2O2"
232.03162	6977626	"Theoretical m/z 232.032243, Mass diff 0 (0 ppm), Formula C11H4F2N3O"
234.01092	2792672
248.02641	25813254
249.02985	2369235
260.06287	5448901	"Theoretical m/z 260.064142, Mass diff 0.001 (4.89 ppm), SMILES O=[N+]C1=CC(=CC([N+]=O)=C1(NCCC))C(F)(F)F, Annotation [C10H12F3N3O2-3H]+, Rule of HR True"
264.02127	164187104
265.02472	14900002
274.06201	4129358
290.07318	19677018
291.07675	2160552
306.06787	107158808
307.07153	12362124
316.10846	6390679
318.10409	7754021


NAME: 2,2',3,4,4',5',6-Heptabromodiphenyl ether
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3206.1
PRECURSORMZ: 722.44855
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Br7O
INCHIKEY: ILPSCQCLBHQUEM-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 186
70.07772	97814
73.04681	116850
74.01511	420828	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
79.05424	181748
79.92562	133326
80.91579	82129
81.06991	192909
83.08553	141527
91.05427	88543
93.06995	111120
94.04136	416238
95.08556	398677
97.10121	94033
106.94914	79645	"Theoretical m/z 106.949637, Mass diff 0 (0 ppm), Formula C2H4Br"
107.08553	124166
109.10121	200782
110.10902	60809
117.92353	81325
122.10895	71703
123.1168	125852
127.92551	61422
129.92368	54293
131.08554	52443
133.01353	71766
134.01504	140922
135.02287	466521	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
135.06241	484390
135.11681	123155
136.03064	67494
137.13246	72865
138.91777	54909	"Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br"
139.92558	450553
140.93338	753189	"Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
141.92352	458999
142.93137	694756
146.42938	117810
147.42844	220433
148.42734	103981
149.13245	53978
151.92557	768733
152.93333	481081	"Theoretical m/z 152.933987, Mass diff 0 (0 ppm), Formula C6H2Br"
153.92346	759241
154.93121	447086
163.14807	140901
177.16362	65573
186.88763	192806
187.38286	102904
187.88654	198484
188.88574	58292
191.17931	387827
192.18256	67413
194.84384	106054	"Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2"
196.84192	239398
198.87511	86566
199.8859	81764
200.88492	242698
201.88406	237955
202.87112	70413
212.9334	112619	"Theoretical m/z 212.933987, Mass diff 0 (0 ppm), Formula C11H2Br"
213.94139	154689
214.93123	251447
215.9393	131389
216.94693	96146
218.84386	628373	"Theoretical m/z 218.844499, Mass diff 0 (0 ppm), Formula C5HBr2"
219.21075	143519
219.83386	107471
220.84186	1180261
221.84976	176861
222.83977	603105	"Theoretical m/z 222.839414, Mass diff -0.001 (0 ppm), Formula C4HBr2O"
223.8475	66007
225.34784	130038
226.34676	452358
227.34573	649654
227.84738	80613
228.34474	463156
229.34352	91356
230.84392	226748	"Theoretical m/z 230.843942, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=C(C=1)Br)Br, Annotation [C6H4Br2-3H]+, Rule of HR True"
231.85165	356952
232.84189	445989
233.84985	666500
234.83978	233373	"Theoretical m/z 234.839414, Mass diff -0.001 (0 ppm), Formula C5HBr2O"
235.84786	340794
239.84938	59582
240.84813	219663
241.847	312711
242.84613	187070
247.8468	93674
249.84453	207846
251.84241	99187
278.8045	255831
279.80344	1184491
280.30508	129589
280.80243	2298515
281.05112	68726
281.30402	280751
281.80136	2242036
282.30307	309057
282.80032	1131433
283.30206	137982
283.79938	193191
292.85962	632442	"Theoretical m/z 292.860149, Mass diff 0 (0 ppm), Formula C11H3Br2"
293.86298	62728
294.85736	1246264
295.85986	127518
296.85544	602562	"Theoretical m/z 296.855064, Mass diff -0.001 (0 ppm), Formula C10H3Br2O"
297.76215	56935
297.85892	55342
298.76974	183557	"Theoretical m/z 298.770661, Mass diff 0 (0 ppm), Formula C5H2Br3"
299.06158	96576
299.76034	190050
300.768	543008
301.75815	154299
302.76602	554040	"Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O"
304.76364	177314
309.76193	131906
311.76013	398528
313.75815	406842
315.75616	118623
321.86166	65378
322.85196	120264
323.86072	123406
327.75513	197680
329.75284	194351
331.75076	62666
340.77368	65778
371.77737	64687
372.76846	194956
373.77566	229203
374.78332	316834
375.7738	243670
376.68036	137927	"Theoretical m/z 376.681173, Mass diff 0 (0 ppm), Formula C5HBr4"
376.78134	200844
377.77222	85855
378.67859	483836
380.67654	768383	"Theoretical m/z 380.676088, Mass diff -0.001 (0 ppm), Formula C4HBr4O"
382.67444	475585
384.6731	124007
399.77286	312988
401.77072	960695
402.77405	138740
403.76883	1086144
404.77231	141772
405.76651	436582
408.6713	74051
450.69574	161552	"Theoretical m/z 450.696823, Mass diff 0.001 (0 ppm), Formula C11H3Br4"
452.69418	615673
453.69635	65848
454.69214	964950	"Theoretical m/z 454.691738, Mass diff -0.001 (0 ppm), Formula C10H3Br4O"
455.69608	120113
456.69009	615646
457.69345	73363
458.6879	170862
479.69876	211183
480.68845	174936
481.69681	768616
482.68512	284477
483.69464	1045053
484.68134	245527
485.69275	709496
486.69647	69254
487.69134	149664
557.6106	539208
558.61359	61518
559.60846	2704436
560.61188	330614
561.60644	5115266
562.60986	668100
563.60431	4929560
564.60785	647484
565.6023	2279009
566.60571	325662
567.59992	438809
568.60358	53864
641.53796	132517
643.53394	175512
645.53296	127262
717.44922	223563
719.44641	679269
720.44904	87077
721.44446	1129900
722.44855	136468
723.4422	1052584
724.44501	150739
725.44025	608927
726.44202	63366
727.43866	150476


NAME: 2-Chlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1463
PRECURSORMZ: 188.0363
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H9Cl
INCHIKEY: LAXBNTIAOJWAOP-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)C2=CC=CC=C2Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 34
74.01419	533417
75.02203	943321
76.02983	2505350
76.5315	346466
77.03763	401633
79.92464	297604
81.92258	303472
86.01405	423348	"Theoretical m/z 86.01565, Mass diff 0.001 (0 ppm), Formula C7H2"
87.0219	741412	"Theoretical m/z 87.023475, Mass diff 0.001 (0 ppm), Formula C7H3"
91.05313	282116	"Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
94.04018	3602299
98.01392	570231
99.02173	528684	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
102.04517	334781	"Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6"
113.03716	330504	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
114.04501	269649
125.03702	397016	"Theoretical m/z 125.039125, Mass diff 0.002 (0 ppm), Formula C10H5"
126.04483	1534786
127.05261	538298	"Theoretical m/z 127.054775, Mass diff 0.002 (0 ppm), Formula C10H7"
149.02144	331854
150.04451	2104637
151.05228	3215919	"Theoretical m/z 151.054775, Mass diff 0.002 (0 ppm), Formula C12H7"
152.06006	15521917
153.06779	6803167
154.07115	753818
155.05835	304006
169.06259	735672
179.05808	862536
187.02858	289154	"Theoretical m/z 187.031453, Mass diff 0.002 (0 ppm), Formula C12H8Cl"
188.03628	26481920
189.03957	3423899
190.0332	8676665
191.03659	1108235
281.04761	453836

NAME: 2,3-Dichlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1668.2
PRECURSORMZ: 221.9986
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H8Cl2
INCHIKEY: XOMKZKJEJBZBJJ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 43
71.08518	268962
74.01475	590407	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02258	1681216	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03039	1078876	"Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03818	246443
79.92522	393152
80.00307	336619
81.92318	472293
84.98355	466105	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.10076	243229
86.01467	616139	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02253	623974	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.52952	565085
93.01086	2930400
93.51254	337239
94.00937	940022
96.98356	243908	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01463	1002304
99.02244	1019980	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
102.04589	264631	"Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6"
111.02235	590826	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
113.03796	346184	"Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
122.0145	254173
123.02226	320284	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
125.03793	442830	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
126.04575	1181286
149.02257	556672
150.04558	4093446
151.05334	3083610
152.06114	17103588
153.0645	1867037
169.06381	645588
179.05934	791575
186.02202	2239139
187.02982	1409602
188.01904	840718
189.02684	410334
207.03124	252990
221.99858	24157000
223.00188	2961819
223.99553	15726746
224.99886	1559392
225.99255	2563470

NAME: 2,2',5-Trichlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1753.3
PRECURSORMZ: 255.95943
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H7Cl3
INCHIKEY: DCMURXAZTZQAFB-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 58
74.01473	698100
75.02258	1941166	"Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
75.52422	192835
79.92522	359834
80.00307	279090
81.92317	399081
85.00689	447730	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01466	545204	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02254	452181	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
89.52946	220129
92.00301	737016
93.01086	3174334
93.51252	391095
94.00938	897673
96.98351	471628	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01463	1174935
99.02243	1175632	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
106.50992	414186
108.98346	260083	"Theoretical m/z 108.983957, Mass diff 0 (4.56 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99125	1987762
110.49288	372671
110.98973	1500532
111.02236	377739	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
111.49136	237804
111.98829	208536
122.01444	458058
123.02227	760680	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
124.03013	345115
125.03793	528217	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
127.97947	415672
128.97792	368087
136.00671	185564
149.03777	882586	"Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
150.04553	5257708
151.05328	2929650	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.05661	294128
160.00652	342816
169.06383	433735
179.0593	542528
184.00639	307333
185.01408	353085
186.022	17766624
187.02533	2282768
188.01901	5770607
189.02237	683607
219.98288	613893
220.99075	8372300
221.99403	1479334
222.98776	5499068
223.99107	755122
224.98479	904449
255.95943	13463077
256.96277	1702580
257.95645	12969940
258.95987	1639102
259.95346	4283280
260.95688	517672
261.95062	448898

NAME: 2,4',5-Trichlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1846.2
PRECURSORMZ: 255.9595
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H7Cl3
INCHIKEY: VAHKBZSAUKPEOV-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 50
74.01473	800654
75.02258	1978542	"Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
79.92521	332985
80.00304	261413
81.92317	358491
85.00687	349108	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01469	555181	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02253	477938	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.00301	865518
93.01085	2979146
93.51255	333073
94.00935	898327
96.9835	483511	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01463	1144045
99.02244	1102183	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
106.5099	439622
108.98335	257970
109.99123	1988575
110.4929	367927
110.98973	1561575
122.01446	377925
123.02228	703266	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
124.03014	373989
125.03794	507334	"Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
127.97944	483873
128.97795	511451
136.00678	250303
150.04555	5197884
151.05333	2833962	"Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
152.05667	265904
160.00655	428044
169.06383	405328
179.0594	535093
184.00639	364102
185.01428	486235
186.022	14344904
187.02531	1947410
188.019	4637896
189.02234	578939
219.98291	929371
220.99095	630096	"Theoretical m/z 220.991932, Mass diff 0.001 (4.44 ppm), SMILES C=1C=CC(=C(C=1)C2=CC=C(C=C2)Cl)Cl, Annotation [C12H8Cl2-H]+, Rule of HR True"
221.98	631869
222.9881	386702
255.95947	24666394
256.9628	3082541
257.95642	24245546
258.95981	3165135
259.95346	7930494
260.95685	878036
261.95056	901455

NAME: 2,2',3,5'-Tetrachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1962.9
PRECURSORMZ: 289.92108
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6Cl4
INCHIKEY: ALDJIKXAHSDLLB-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 81
73.51101	142303
74.01492	724524	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02277	818142	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
79.92543	209273
83.97596	254436
85.0071	520754	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01489	383943	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02274	339438	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.00324	2230809
92.50491	374855
93.0018	790784
96.98377	550081	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01488	1229319
99.0227	992753	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
106.51019	278562
107.97586	168416
108.98372	719188	"Theoretical m/z 108.983957, Mass diff 0 (2.17 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99153	3239478
110.49319	399941
110.99003	1828994
111.02264	227780	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
111.49168	254298
111.98856	315403
120.96438	189954
121.0645	202745
122.01477	634872
123.02258	932459	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
124.03044	320062
126.97197	1014482
127.4759	282399
127.97049	972350
128.47436	331124
128.96898	363425
132.98355	198505	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.99139	172276
135.0226	259461	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
144.96024	481200	"Theoretical m/z 144.960636, Mass diff 0 (2.73 ppm), SMILES C=1C=C(C=CC=1Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
145.95876	597010
146.01471	200768
146.95718	364240
147.02243	623489	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
148.03024	334496
149.03812	727570	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
150.04593	3986756
151.04927	446630
158.99902	215793	"Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
160.00693	156295
169.96794	193315
182.99895	167833	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
184.00685	1861817
185.0146	1289750	"Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl"
186.00389	740871
187.01161	383634
193.96785	254275
195.96487	148442
203.02521	299804
207.03175	238738
213.02081	359956
218.97575	171398	"Theoretical m/z 218.976281, Mass diff 0.001 (2.43 ppm), SMILES C1=CC=C(C=C1)C=2C=C(C=CC=2Cl)Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True"
219.98349	14036612
220.98682	1925087
221.98047	8963622
222.98381	1199525
223.97754	1563322
224.98106	153684
253.94441	351172
254.95229	7903185	"Theoretical m/z 254.952961, Mass diff 0.001 (2.63 ppm), SMILES C=1C=CC(=C(C=1)C=2C=C(C=CC=2Cl)Cl)Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
255.95554	1315954
256.94931	7101440
257.95252	1068678
258.94644	2237486
259.9494	226019
260.94354	183502
289.92108	10979791	"Theoretical m/z 289.921815, Mass diff 0.001 (2.53 ppm), SMILES C2=CC(C=1C=C(C=CC=1Cl)Cl)=C(C(=C2)Cl)Cl, Annotation [C12H6Cl4]+, Rule of HR False"
290.92441	1450023
291.91809	13897702
292.92145	1823634
293.9151	6759612
294.91834	906188
295.91202	1424174
296.91538	172025

NAME: 2,3',4,4'-Tetrachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2053
PRECURSORMZ: 289.92032
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6Cl4
INCHIKEY: RKLLTEAEZIJBAU-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 63
74.01472	759782	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02257	815961	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
79.92521	501562
81.92316	550676
83.97572	272618
84.98354	480060	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.01467	488527	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.02251	331956	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
92.00299	2372045
92.50468	352514
93.00156	798398
96.98348	504122	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01462	1119916
99.02242	1043145	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
108.98341	718757
109.99123	3077997
110.49287	384053
110.98972	1869323
111.98826	300586
122.01444	531434
123.02226	799142	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
124.03014	276124
126.97161	1067457
127.47557	371123
127.97012	1056140
128.47406	342455
128.96864	347338
135.02228	288019	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
144.95984	505584
145.95836	567832
146.95686	415182
147.02208	653545	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
148.02983	345861
149.03774	1235591	"Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
150.04553	3486860
151.04884	390748
169.9675	466282
171.96455	294304
184.00636	2128566
185.01421	1194212	"Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl"
186.00339	819294
187.01115	359814
193.96738	260768
203.02473	269819
207.0312	260920
213.02023	328273
219.98288	11055293
220.98624	1584601
221.97989	7185202
222.98323	912111
223.97691	1194712
253.94373	568979
254.9521	348957
255.94086	582666
256.94925	351922
289.92032	19992814
290.92371	2571285
291.9173	25831694
292.92059	3338852
293.91428	12615353
294.91745	1666443
295.91119	2720361
296.91449	362984

NAME: 2,2',3,4',5,5',6-Heptachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2394.2
PRECURSORMZ: 391.80286
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: UDMZPLROONOSEF-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 128
72.08852	201930
73.02805	284941
79.92522	438784
83.97569	286591
85.02804	322933
85.10076	554299
86.01465	238814	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
89.98734	320235
90.49128	431437
90.99515	301618
91.48975	134384
94.96787	248983	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.97566	139345
97.00676	191623	"Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H"
98.01463	413426
99.04359	227869
100.05137	255527
106.94436	240643	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
107.47171	227653
107.97553	735283
108.47022	453778
108.94153	405658
109.00674	398084	"Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H"
110.01454	398296
112.0468	281458
113.0227	842636
117.93652	136773
119.97539	334281
120.96419	262408
122.01441	430775
125.45991	299064
125.96382	1815793
126.45847	343328
126.96233	1794529
127.46404	139906
127.96084	532651
130.94418	205038	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.97543	708965
132.94127	342007
133.01283	211407
133.97247	221444
142.9442	838819
143.44818	194114
143.94269	1105827
143.97528	306172
144.44701	199003
144.94116	714365
144.98323	174661	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
146.01428	272123
148.0677	169500
155.97513	226418
157.12132	269727
160.93242	2341094
161.43411	328237
161.93092	3752989
162.43269	356110
162.92943	2379199
163.43108	162382
163.92793	835256
166.94411	154478	"Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
178.4169	208524
178.91133	306372
179.41559	281967
179.9098	265698
179.97514	247666
180.41417	264679
180.98315	375808	"Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
181.41223	152005
181.99069	190295
183.98775	272950
191.95164	200456
195.90106	459831
196.89958	890917
197.40108	145045
197.8981	916404
198.8965	361394
199.89504	144184
207.03114	369551
214.92053	153457	"Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
215.95163	695389
216.95967	743588	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
217.9487	542218
218.95664	418495
219.94554	128950
239.88622	145745
250.92084	130193	"Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
251.92813	4029834
252.93138	746400
253.92514	3919401
254.92844	513169
255.92226	1258472
256.92569	153931
261.88882	150043
263.88599	175484
273.84711	130049
285.8891	606047
286.89694	878212	"Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
287.88602	755911
288.8941	632162
290.89102	486742
321.86533	7858769
322.86871	988244
323.8623	12660539
324.86554	1657437
325.85934	7296839
326.86261	995616
327.85635	2465626
328.85919	319403
329.85333	388814
356.83404	2286722
357.83737	447865
358.83102	5390310
359.83414	657417
360.82806	4199480
361.83139	569049
362.82504	1804370
364.82205	417081
391.80286	5619000
392.80615	752533
393.79974	12035656
394.80307	1579663
395.79675	11249869
396.80011	1465218
397.79373	6257266
398.79715	768263
399.7908	1981634
400.79437	286563
401.78775	270552

NAME: 2,2',3,4,4',5',6-Heptachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2386
PRECURSORMZ: 391.80396
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: KQBFUDNJKCZEDQ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 130
73.0071	322859	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
79.92542	269887
81.92338	222556
83.97598	291019
85.00708	309259	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01491	210657	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
89.98759	309280
90.49154	467081
90.98609	310809
91.49001	166132
95.97588	238066
97.007	206689	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
98.01488	409554
106.94881	215407
107.47194	229112
107.97583	693109
108.47972	444869
108.94675	407505
109.00702	687480	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
109.47822	152576
110.0148	418597
117.93694	132204
119.97583	207410
119.99907	358333	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
121.00685	210373	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
121.06448	190714
122.01478	383444
125.46022	311765
125.96413	1644150
126.45875	511513
126.96263	1563124
127.46429	300072
127.96116	494481
130.94469	187478	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
131.97577	681470
132.98355	377368	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.97276	243641
141.93675	129882
142.9446	857434	"Theoretical m/z 142.944986, Mass diff 0 (2.7 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
143.44617	151943
143.9431	1166942
143.97571	250298
144.44754	197081
144.94161	670219
144.98344	206781	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
145.9402	127152
146.01463	732448
147.02251	282721	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
155.97563	229639
156.98332	152240	"Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
160.93283	2120012
161.43451	302834
161.93132	3607542
162.433	504291
162.92986	2364636
163.43146	293961
163.92834	698342
166.94434	157021	"Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
167.95226	159201
178.41724	276576
178.91167	204437
179.41571	525479
179.91028	272021
179.97551	511349
180.41423	442897
180.90883	140345
180.98338	336475	"Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
181.4128	182238
181.99114	883569
182.99475	206876
183.9882	245579
191.95219	229482
195.90166	330376
196.90008	865800
197.89862	786174
198.89722	395973
204.91814	144351
207.03175	128561
215.95221	617511
216.9602	670313	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
217.94925	517172
218.95732	388346
237.88977	156343
239.8869	234757
250.92111	223913	"Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
251.92879	3606480
252.93208	664077
253.92581	3583471
254.92909	529093
255.92285	1150412
256.92602	127619
257.91977	140850
261.88986	171743
263.88681	207125
273.84808	142436
285.88965	527571
286.8978	777748	"Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
287.88681	744102
288.89487	1070358
289.88385	449680
290.89194	523126
321.86618	7563085
322.86945	1031354
323.86316	11917516
324.86649	1582183
325.86017	7669694
326.86356	978237
327.85718	2445558
328.86056	317015
329.85431	396702
356.83499	1937815	"Theoretical m/z 356.836048, Mass diff 0.001 (2.96 ppm), SMILES C=1C=C(C=C(C=1C=2C(=CC(=C(C=2Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
357.83844	332845
358.83197	3880408
359.83496	541034
360.82898	2982702
361.83206	372277
362.82605	1303304
363.82907	165468
364.82309	263167
391.80396	5824881	"Theoretical m/z 391.804902, Mass diff 0.001 (2.4 ppm), SMILES C2=C(C=1C(=CC(=C(C=1Cl)Cl)Cl)Cl)C(=CC(=C2Cl)Cl)Cl, Annotation [C12H3Cl7]+, Rule of HR False"
392.80719	723496
393.80078	12521001
394.80411	1621834
395.79773	12232942
396.80115	1525921
397.79477	6339693
398.79822	844384
399.79184	2041010
400.79514	256252
401.78888	370388

NAME: 2,2',3,3',4,4',5-Heptachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2566.5
PRECURSORMZ: 391.80292
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: RMPWIIKNWPVWNG-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 135
73.00691	285267	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
79.92522	497008
81.92317	516408
83.97575	288023
85.00684	285638	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10076	134374
86.01466	194660	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
89.98741	284526
90.49126	377427
90.9952	250310
91.48982	125661
94.9679	142108	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.93875	225991
95.97567	213671
97.00681	221938	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
98.01462	471174
106.94443	182861	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
107.47167	226465
107.97554	686943
108.47949	358627
108.94646	356383
109.00666	586188	"Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H"
109.47804	147677
110.01463	341701
117.93654	157827
119.97557	238164
119.99886	384766	"Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
120.96418	270175
121.06416	217775
122.01444	268954
125.4599	317580
125.96382	1576365
126.45844	492161
126.96232	1517364
127.46398	216351
127.96082	457288
130.94432	200222	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.97543	588981
132.98322	364435	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.97252	197949
141.93651	153522
142.94424	833115
143.44859	137054
143.94273	1171918
143.99861	257093	"Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12"
144.44708	188747
144.94128	705742
144.98306	185243	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
146.0143	596260
147.02203	225600	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
155.97522	253374
160.93245	2127845
161.43413	288869
161.93094	3497294
162.43262	466618
162.92946	2147841
163.43115	252270
163.92796	699227
166.94392	145780	"Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
167.95177	145200
168.94113	128564	"Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3"
177.91284	179671
178.41687	274452
178.91139	329712
179.41536	547349
179.90987	334507
179.9751	195487
180.41382	470378
180.91539	196699
180.9829	323758	"Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
181.41242	191591
181.99069	829816
182.994	197392
183.98782	231997
191.95175	154556
195.90112	256019
196.89958	540221
197.89806	580010
198.89671	270318
202.92042	128796	"Theoretical m/z 202.922208, Mass diff 0.001 (0 ppm), Formula C8H2Cl3"
204.91768	172384
207.0312	346214
215.95164	574232
216.95966	592125	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
217.94862	432398
218.95662	367994
227.90952	123415
237.88928	166834
239.88612	210911
250.92027	234171	"Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
251.92819	3513595
252.9174	221565
252.9314	672425
253.92517	3514910
254.92836	480036
255.92226	1106102
256.92557	137168
257.91962	137723
263.88614	130720
285.88907	579949
286.89712	760995	"Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
287.88605	807234
288.8941	1029028
289.88324	477468
290.89124	507395
292.8887	133057
321.86536	7165677
322.86859	965330
323.86233	11521823
324.86566	1547131
325.85938	7550562
326.86258	955355
327.85648	2431073
328.85962	307140
329.85358	419027
356.83408	2666135
357.83777	425679
358.83108	5071238
359.8342	719705
360.82809	3990439
361.83142	543467
362.82513	1685743
363.82831	189526
364.82193	409632
391.80292	4714843
392.80634	602778
393.7998	10722646
394.8031	1361180
395.79675	10228078
396.80014	1286333
397.79379	5417086
398.79718	701478
399.79077	1692480
400.7944	230267
401.78772	325897

NAME: 2,2',3,4,5'-Pentachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2162.5
PRECURSORMZ: 323.88104
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: OPKYDBFRKPQCBS-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 87
73.00693	288512	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.51082	211726
74.01473	533337	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
79.92521	495254
81.92317	528167
83.97574	334995
85.00687	404530	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01468	409701	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
90.9952	201768
91.49911	286862
92.003	1452287
92.50466	243689
93.00156	436619
95.93874	169041
96.98353	394610	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01463	967709
99.02245	577212	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97557	357095
108.98344	1991867	"Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.48507	269460
109.98193	1378067
110.01456	272165
110.98045	389494
119.99891	200158	"Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
120.96412	187519
121.06417	168772
122.01445	656789
123.02225	538568	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
126.97162	3407082
127.47333	430775
127.97013	3162041
128.47182	383504
128.96864	949516
131.97545	250042
132.9832	330180	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.99106	199168
134.98027	203949
143.95203	566561
144.45606	266760
144.95056	771588
145.45454	367567
145.94902	360253
146.0143	374219
147.0221	587840	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
148.02991	516182
149.03777	770669	"Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
157.99084	230487
161.94029	344433
162.93877	573238
163.93726	345675
169.96738	190541
181.99077	246401
182.99858	680355	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
184.00635	3980850
185.00969	708350
186.0034	1203015
207.03125	267516
217.9673	1230072
218.97533	932142	"Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2"
219.96436	912973
220.97232	560125
221.96166	181287
246.98131	212844
253.94379	12028852
254.94708	1628610
255.9408	11769573
256.94415	1542635
257.93787	3838435
258.94125	442087
259.93503	420503
287.90469	198347
288.91254	4963937
289.91559	883121
290.90948	6468896
291.91269	899010
292.90656	3141644
293.90997	376356
294.90353	673379
323.88104	10230728
324.88437	1268942
325.87805	16493268
326.88138	2086246
327.87503	10541702
328.87842	1348128
329.87207	3328237
330.87537	422695
331.86911	561052

NAME: 2,3,3',4',6-Pentachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2184
PRECURSORMZ: 323.88104
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: ARXHIJMGSIYYRZ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 68
74.01472	297944	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
81.92318	591579
83.97573	330814
85.00685	329783	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.10077	297637
86.01466	384302	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
91.4991	360130
92.00301	940442
93.00157	485347
96.98351	372424	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01463	928159
99.02244	567877	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
107.97559	341825
108.98342	1895866	"Theoretical m/z 108.983957, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.4851	319114
109.98194	1295246
110.01456	271803
110.98042	297727
122.01444	594083
122.94332	521402
123.02226	551919	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
126.97163	2962211
127.47337	441108
127.97013	2826203
128.47174	367341
128.96863	650669
132.98328	402256	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
143.95206	423092
144.45615	288851
144.95053	901228
146.01433	614231
147.02212	649383	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
148.02991	523070
149.0377	814818	"Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
161.94034	338904
162.9388	503495
163.93732	385350
181.99072	361856
182.9986	689003	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
184.00636	3762311
185.00977	703076
186.00337	1203042
203.92836	268284
217.96728	1412510
218.97531	891473	"Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2"
219.96431	931222
220.97235	476116
253.94379	10444564
254.9471	1250696
255.94078	10392588
256.94412	1338255
257.93784	3296509
258.94122	443299
259.93497	326939
287.9046	334309
288.9126	599918	"Theoretical m/z 288.91399, Mass diff 0.001 (4.81 ppm), SMILES C1=CC(=C(C=C1C=2C=C(C=CC=2Cl)Cl)Cl)Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
289.90182	489206
290.9097	597380
292.90659	408251
323.88104	15926354
324.8844	2031161
325.87805	25273288
326.88138	3258012
327.875	14903004
328.87833	2057742
329.87198	4895958
330.87543	513702
331.86902	709279

NAME: 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2778.4
PRECURSORMZ: 459.7247
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12HCl9
INCHIKEY: JFIMDKGRGPNPRQ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 181
79.92521	395408
81.92316	403842
83.99908	150977	"Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
89.98736	596196
90.98586	166927
94.96783	237907	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.93873	203209
95.96635	185941
96.99328	142058
106.96774	443699	"Theoretical m/z 106.968853, Mass diff 0.001 (0 ppm), Formula C6Cl"
107.47163	451083
107.97551	562328
108.47012	231484
108.94653	78339
109.00679	235290	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
117.93656	279233
118.96775	133263	"Theoretical m/z 118.968853, Mass diff 0.001 (0 ppm), Formula C7Cl"
119.9336	435798
119.99883	252390	"Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
124.45209	174261
124.94132	365189
125.45062	184586
125.95449	322200
126.44919	83605
126.95303	113538
129.93651	134921
130.93501	146374
130.94429	84083	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.97539	487774
133.01286	166288
133.97243	87407
140.90508	119560	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
141.93642	477872
142.44032	487362
142.93497	353197
142.96768	491101	"Theoretical m/z 142.968853, Mass diff 0.001 (0 ppm), Formula C9Cl"
143.43881	655979
143.93338	479203
143.99867	764596	"Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12"
144.43735	294684
144.94147	96062
145.00653	232472	"Theoretical m/z 145.007825, Mass diff 0.001 (0 ppm), Formula C12H"
153.9362	92486
155.97525	210688
159.42072	113236
159.92461	1191481
160.41928	313193
160.92313	2059009
161.42488	365850
161.92166	1297776
162.4234	182401
162.92013	436405
163.91864	76515
165.93625	279391
166.90208	149261
167.93326	243128
168.92986	83751
176.90504	216033
177.4092	119729
177.90356	413679
178.40742	262010
178.90202	378217
179.40619	209122
179.90057	231359
179.97505	825936
180.40469	88201
180.97873	99610
181.97214	189775
189.93607	161418
190.99998	92151
191.93309	116167
194.89326	1358496
195.39479	164963
195.89175	3035174
196.39339	405196
196.89026	2992800
197.39191	384421
197.88876	1511830
198.39038	208587
198.88725	507792
201.91264	138934
203.90984	101011
207.03124	427451
212.37762	182273
213.37613	411082
213.87074	125398
213.93594	251077
214.37466	514996
214.94398	208662	"Theoretical m/z 214.94553, Mass diff 0.001 (0 ppm), Formula C12HCl2"
215.37314	311743
215.93321	144659
216.3718	128948
216.94086	129092
225.91258	122939
227.9097	125494
229.86206	264684
230.8605	672488
231.3622	83814
231.85899	852390
232.36073	100055
232.85762	677723
233.35907	93624
233.85597	312405
234.85461	93871
236.88147	84980	"Theoretical m/z 236.883236, Mass diff 0.001 (0 ppm), Formula C8HCl4"
238.87842	111792
248.88124	124967	"Theoretical m/z 248.883236, Mass diff 0.001 (0 ppm), Formula C9HCl4"
249.91249	1256334
250.91571	324066
251.90955	1262636
252.91272	214829
253.90642	382114
261.87048	96515
271.85025	81517
272.88098	134276	"Theoretical m/z 272.883236, Mass diff 0.002 (0 ppm), Formula C11HCl4"
273.84698	127246
274.87854	138663
275.84421	107174
281.04974	84050
283.87344	233812
284.88138	454883	"Theoretical m/z 284.883236, Mass diff 0.001 (0 ppm), Formula C12HCl4"
285.87042	329007
286.87833	570607
287.86795	202522
288.87555	277174
295.85022	79053
297.8468	115259
299.84402	77389
319.84967	2687634
320.85297	405310
321.84674	4375286
322.84992	620271
323.84375	2861986
324.84692	377361
325.84079	936181
326.84433	124407
327.83814	165835
353.81024	98094
354.81815	506539	"Theoretical m/z 354.820941, Mass diff 0.002 (0 ppm), Formula C12HCl6"
355.80759	258985
356.8154	972586
357.81879	295314
358.8125	786216
359.8175	191268
360.80966	338512
362.80679	84819
389.7872	2995297
390.7905	389706
391.78421	6729092
392.78748	895309
393.7811	6382146
394.78433	803429
395.77811	3370432
396.78156	446649
397.77512	1075972
398.77896	133972
399.77212	205366
424.75592	1107369
425.75916	170654
426.75262	2851357
427.75668	418277
428.74972	3175617
429.75369	462939
430.74664	2026972
431.75064	277446
432.74359	833024
433.74704	111993
434.73996	205660
459.7247	2095029	"Theoretical m/z 459.72696, Mass diff 0.002 (4.92 ppm), SMILES C2=C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl, Annotation [C12HCl9]+, Rule of HR False"
460.72781	268097
461.72162	5972664
462.72501	762190
463.71823	7586878
464.72159	965879
465.71521	5567532
466.71857	694389
467.71216	2671020
468.71552	345326
469.70929	841394
470.71298	101467
471.70606	147213

NAME: 2,2',3,5,5',6-Hexachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2211.2
PRECURSORMZ: 357.84189
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: UHCLFIWDCYOTOL-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 112
73.00692	366858	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.5108	203769
74.01473	234622	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
79.92521	534792
81.92317	576629
83.97575	269067
85.00686	377975	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01465	270486	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
90.49132	334358
90.99519	297204
91.49898	275205
95.93881	223453
97.00674	259553	"Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H"
98.01462	726301
99.02241	149691	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
107.97556	529962
108.47948	276682
108.98341	2120905
109.48506	367643
109.98193	1358503
110.98039	274896
119.97553	322065
120.96414	233298
121.06416	226840
122.01446	650549
122.94332	194606
123.0222	192029	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
125.96381	1099548
126.46543	276276
126.96233	1080604
127.46389	234522
127.96082	294848
130.9444	142052	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.97543	524536
132.98334	407382	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.97246	207550
134.98021	167714
142.94417	171968	"Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2"
143.95206	3021386
144.45366	375907
144.95053	3823782
144.98335	172699	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
145.45221	459665
145.94904	2259452
146.01425	553899
146.45067	221012
146.9475	356243
147.02211	857807	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
148.02989	470858
155.9752	211385
156.98306	143788	"Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
157.99077	172701
160.9324	282304
161.43672	145659
161.93092	461620
162.4352	253028
162.92949	305781
163.43347	167863
168.9829	160825	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
178.92065	554014
179.91916	954264
180.91769	955735	"Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4"
180.98297	205165	"Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
181.91608	313707
181.99071	620936
182.91457	146813
182.9985	912816	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
183.98779	297581
184.99564	213146
191.95186	173266
193.94873	149610
207.03122	311348
215.95171	155449
216.95944	417154	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
217.96727	4129540
218.97058	734581
219.96431	2595534
220.96764	356817
221.96133	476354
251.92815	747483
252.93613	890020	"Theoretical m/z 252.937858, Mass diff 0.001 (0 ppm), Formula C12H4Cl3"
253.92519	782382
254.93326	824423
255.92224	316961
256.93048	279634
287.90463	9516322
288.90793	1272921
289.90164	12342542
290.90494	1550773
291.89871	5913194
292.90207	742783
293.89581	1331757
294.89877	170673
322.87314	4936366
323.87656	727585
324.87021	7911468
325.87341	1050921
326.86722	4986988
327.87039	626498
328.86423	1605295
329.86758	212505
330.86139	280175
357.84189	7209536
358.84522	948403
359.83887	13922027
360.84226	1740135
361.83588	10802318
362.83929	1433729
363.83289	4586166
364.83618	583036
365.82962	1102826
366.83286	143331

NAME: 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2592.5
PRECURSORMZ: 421.81342
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H5Cl7O
INCHIKEY: KMYYWRRSXKVAQO-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=C(C(=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 187
79.92521	466680
81.06949	126794
81.92316	464785
83.98739	443558
84.98585	141454	"Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
85.00687	261649	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.96282	166553	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
88.96793	124203
89.98735	219320
94.96783	167329	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
95.93877	124939
95.97568	113926
96.98354	174451	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.0146	117270
101.47178	196291
102.47023	109670
107.97557	263996
108.94155	253563
109.00678	427249	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
110.01459	153807
116.90531	128592	"Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
118.90231	266580
118.94846	132139
119.45989	276925
119.97553	380947
120.45847	273020
120.96413	126856
121.06416	138238
122.01447	120226
125.4599	124194
125.96381	142151
126.45842	130955
126.96229	140296
129.93645	134215
130.94431	192734	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.97545	519321
132.94133	134010
133.00659	344321	"Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
133.97238	99972
134.01445	299884
136.94426	324794
137.43898	141555
137.94281	422895
138.94127	181386
140.90524	315576	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
141.9364	99857
142.9442	717420
143.94275	661787
143.97536	222219
144.94118	405295
144.98312	146302	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
146.01428	266795
154.42856	503919
154.94395	191759	"Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
155.42703	701969
155.92868	101906
155.97514	221272
156.42561	487210
156.94109	165437
157.42419	141427
166.90218	146978	"Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
167.97522	171314
168.98294	432851	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
169.972	102153
170.9799	118926
177.91269	138705
178.91147	288719
178.96346	117308
179.90984	158881
179.97502	152113
181.99083	101348
202.9438	188321	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
203.95177	171723
204.94106	190207	"Theoretical m/z 204.937858, Mass diff -0.004 (0 ppm), Formula C8H4Cl3"
205.94876	130244
207.03122	303864
211.90471	216208
212.90338	172974	"Theoretical m/z 212.906558, Mass diff 0.003 (0 ppm), Formula C9Cl3"
213.90157	102315
214.92055	302320	"Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
215.95154	263235
216.91763	319001	"Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4"
217.94868	229996
218.91466	103063	"Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O"
238.92033	2331886	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
239.92345	334316
240.91734	2215101	"Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4"
241.92035	272711
242.91443	674768	"Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
249.88925	106587
250.92036	180490	"Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
251.85886	119130
251.92824	568780
252.9174	165025	"Theoretical m/z 252.914536, Mass diff -0.003 (0 ppm), Formula C9H5Cl4"
253.92517	564352
255.92246	212447
260.8396	101721	"Theoretical m/z 260.836591, Mass diff -0.004 (0 ppm), Formula C4H3Cl6"
263.88599	102676
272.88135	244329	"Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
273.88922	807022
274.87857	407383	"Theoretical m/z 274.875564, Mass diff -0.004 (0 ppm), Formula C8H4Cl5"
275.88614	1076744
276.87588	154605	"Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O"
277.88324	471921
284.85788	255674	"Theoretical m/z 284.859913, Mass diff 0.001 (0 ppm), Formula C9H2Cl5"
285.88907	490486
286.85492	481886	"Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
287.88599	827129
288.85214	419751	"Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
289.88309	476430
290.849	186161	"Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
291.88028	152232
301.884	194652
303.88101	264342
305.87769	119943
308.85764	3794673	"Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
309.86099	529643
310.85471	6249868	"Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
311.858	822081
312.85172	3994645	"Theoretical m/z 312.854828, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O"
313.85495	463850
314.84872	1296956	"Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
315.85181	145959
316.84576	218757
318.81848	135574	"Theoretical m/z 318.820941, Mass diff 0.002 (0 ppm), Formula C9HCl6"
320.8154	405772	"Theoretical m/z 320.813269, Mass diff -0.003 (0 ppm), Formula C6H4Cl7"
321.86517	326852
322.81259	353096	"Theoretical m/z 322.815856, Mass diff 0.003 (0 ppm), Formula C8HCl6O"
322.85446	133754	"Theoretical m/z 322.852241, Mass diff -0.003 (0 ppm), Formula C9H5Cl6"
323.86243	531808
324.80963	217785	"Theoretical m/z 324.808184, Mass diff -0.002 (0 ppm), Formula C5H4Cl7O"
324.85165	124531	"Theoretical m/z 324.854828, Mass diff 0.003 (0 ppm), Formula C11H2Cl5O"
325.85928	329324
327.85693	139673
336.85239	523763	"Theoretical m/z 336.854828, Mass diff 0.002 (0 ppm), Formula C12H2Cl5O"
338.84936	856251	"Theoretical m/z 338.847156, Mass diff -0.003 (0 ppm), Formula C9H5Cl6O"
339.85159	109741
340.8464	513497
342.81848	578622	"Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6"
344.81543	756640	"Theoretical m/z 344.813269, Mass diff -0.003 (0 ppm), Formula C8H4Cl7"
345.82156	139169
346.81241	677801	"Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O"
347.82037	121522
348.80963	286568	"Theoretical m/z 348.808184, Mass diff -0.002 (0 ppm), Formula C7H4Cl7O"
351.87555	193345
353.87262	328750
355.82599	425152
357.82318	418476
359.82004	299703
361.81699	129467
371.82101	143538
373.81799	375845
375.83383	440760
377.83069	235386
378.79501	3079515	"Theoretical m/z 378.797619, Mass diff 0.002 (0 ppm), Formula C11H2Cl7"
379.79822	406023
380.79205	6835458
381.79535	801368
382.789	6705656	"Theoretical m/z 382.792533, Mass diff 0.003 (0 ppm), Formula C10H2Cl7O"
383.79233	785784
384.7861	3510612
385.78943	407994
386.78311	1116363
387.7865	152032
388.78021	213314
388.84097	198012
390.83865	156569
406.78989	1208566
407.79291	141602
408.7869	2694138
409.7905	348952
410.78394	2583766
411.78744	314966
412.78107	1325370
413.78442	168994
414.77802	404228
421.81342	4294546	"Theoretical m/z 421.815461, Mass diff 0.002 (4.84 ppm), SMILES O(C2=C(C(=C(C1=CC(=C(C=C1Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl)C, Annotation [C13H5Cl7O]+, Rule of HR False"
422.81677	590574
423.81036	9957727
424.81369	1233446
425.80731	9539148
426.81036	1255016
427.80392	4945008
428.80753	601277
429.80087	1526212
430.80423	214489
431.79828	267497

NAME: 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2492.5
PRECURSORMZ: 387.85245
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H6Cl6O
INCHIKEY: TXGGVMUGQFGMGI-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=C(C(=CC(=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 192
71.98742	207622
73.00694	245383	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
74.01474	132408	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
79.92522	407626
80.91537	113676
81.92316	414761
82.94455	171355	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
83.98745	411995
84.4913	272949
84.9416	179158
85.00687	527479	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
85.4898	119582
86.01466	398137	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
86.96284	124531	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
87.02247	136166	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.96786	119705
90.49126	126706
95.97559	276296
96.98353	363726	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01465	469198
98.98055	200702
101.97559	148773
102.47958	203389
102.98348	303064
103.48734	309556
104.02512	171683	"Theoretical m/z 104.026215, Mass diff 0.001 (0 ppm), Formula C7H4O"
104.06152	113586
104.4859	126003
106.94447	469467	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
107.97558	349369
108.94152	789123
109.00678	479006	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
110.01459	504490
111.02237	157239	"Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
116.98089	121272
117.97929	124483
119.45998	132624
119.96385	717444
120.4678	588621
120.98331	709042	"Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
121.06419	405489
121.46629	527546
121.96088	241931
122.0144	457803
122.46478	141843
122.94335	160832
122.96205	172253
122.98034	143296
125.96374	297111
126.96231	307033
128.00163	121592
130.94434	333713	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.97546	350428
132.94128	576031
132.98335	330075	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.96124	184311
134.01442	497586
134.96907	436644
135.02217	757577	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
135.96754	261658
136.96608	131035
137.0379	175924	"Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
137.44818	617690
137.94984	121094
138.4467	756716
139.44522	363634
140.90514	174778	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
142.9442	282616
143.97537	340406
144.98311	491938	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
146.01428	334319
146.98018	208870
154.94409	162607	"Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
156.94109	180348
161.93094	162509
168.98297	410298	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
169.99086	241283
170.97995	161545	"Theoretical m/z 170.976831, Mass diff -0.004 (0 ppm), Formula C8H5Cl2"
170.99861	884778	"Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
171.95076	226019
172.00641	204589
172.9956	236875
180.95961	282475	"Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
181.99075	270718
182.95665	221769	"Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3"
183.98775	120439
194.9243	125602
195.92281	112990
202.94406	164930	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
203.92859	177495
204.95949	2197636	"Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
205.96745	670782
206.95656	1908766	"Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3"
207.0312	210987
207.96481	410390
208.97218	558113
209.01042	521069
214.92053	374845	"Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
215.95164	190979
216.9175	522679	"Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4"
217.96735	604025
218.91452	257560	"Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O"
219.96451	381385
238.92035	480287	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
239.92827	868743
240.93619	1560404	"Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3"
241.9254	932126
242.93323	1225045	"Theoretical m/z 242.930186, Mass diff -0.004 (0 ppm), Formula C8H7Cl4"
243.92235	370435
244.93034	352471
250.89694	280960	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
251.8862	115947
251.92815	634359
252.89397	450219	"Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5"
253.92523	696545
254.89102	238304	"Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
255.92253	292267
263.88614	125126
267.92306	214288
268.93112	159806
269.93875	2802249
270.9419	516880
271.93579	2531134
272.93906	383262
273.93292	894381
274.89697	4358276	"Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
275.90008	696328
276.89392	5671406	"Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5"
277.89719	720278
278.89093	2946984	"Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
279.89426	332677
280.88797	739435
284.85785	678811	"Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5"
286.85492	1184810	"Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
287.90478	640103
288.85196	848418	"Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
288.8941	135665	"Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5"
289.90167	772281
290.84897	328944	"Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
291.8988	312870
302.89163	674714	"Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O"
303.89996	479219
304.88864	1267448	"Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O"
305.89676	644932
306.90472	909112
307.8938	354328
308.85757	946075	"Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
309.86645	238048
310.8548	1013742	"Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
311.86322	270824
312.85181	687625	"Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
313.86008	178126
314.84885	218877	"Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
317.91495	202481
319.91186	230114
321.86533	361231
323.86249	400093
325.8595	277704
337.86005	154868
339.87579	3224567
340.87924	446891
341.87283	4805152
342.87631	664214
343.86981	3054677
344.83408	3904686	"Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6"
345.86685	1376137
346.83106	6921278
347.8345	889263
348.82809	5325698	"Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O"
349.83145	618122
350.8251	2257997
351.82819	276279
352.82224	525664
372.82886	3642886
373.83234	431901
374.82593	6866244
375.82928	882477
376.82294	5340202
377.82629	680417
378.81988	2300421
379.82306	291554
380.81702	531101
387.85245	5627412
388.85584	783457
389.84943	10861496
390.85275	1470425
391.84644	8457637
392.84985	1164699
393.84323	3586330
394.84653	524131
395.8403	860545
396.84418	111222

NAME: 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2554.1
PRECURSORMZ: 387.85245
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H6Cl6O
INCHIKEY: AMJYFQPBRAAINT-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=C(C=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 164
79.92521	408303
81.92316	463191
82.94454	124703	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
83.98741	339172
84.4913	178071
84.9859	162438	"Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
85.00684	324795	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01468	237533	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
95.97566	206966
96.98351	268024	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.01462	399793
101.47172	124350
101.97564	115634
102.47029	139720
106.94444	453194	"Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
107.97555	274032
108.9415	686236
108.98338	379020	"Theoretical m/z 108.984503, Mass diff 0.001 (0 ppm), Formula C6H2Cl"
110.01453	298217
110.93845	121113
119.45996	139683
119.96385	467343
120.45847	142584
120.96214	433550	"Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2"
121.06415	268817
121.96088	113630
122.01438	262172
122.94334	124118
125.96384	283028
126.96236	375083
128.00163	149835
130.94437	242762	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.97546	341857
132.94132	445579
132.98328	294801	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.97255	130407
134.01444	320922
135.0222	280012	"Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
137.44815	703262
137.94972	181619
138.44669	1007983
138.94832	140192
139.44518	487997
140.90523	129422	"Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
142.90219	205479
143.95198	324528
144.95055	298125
144.98317	114730	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
146.01422	267678
147.02211	110252	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
149.02249	762090
154.94411	122472	"Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
155.9753	156100
156.94121	134588
161.93097	143660
167.97524	114277
168.94099	115780	"Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3"
168.98308	323142	"Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
169.99075	250560
173.41544	147008
174.4138	133531
180.95966	186181	"Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
181.99069	234666
182.9568	199650	"Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3"
183.98781	134547
193.92583	172672
194.92435	357585
195.92291	259289
196.92146	111957
202.94395	143801	"Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
203.9283	144043
204.95953	1827679	"Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
205.96286	325179
206.95659	1120235	"Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3"
207.03119	282095
207.95984	162685
208.95361	181398
215.92845	171617
216.95979	218027	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
217.96735	595415
218.95664	177659	"Theoretical m/z 218.953508, Mass diff -0.004 (0 ppm), Formula C9H6Cl3"
219.96429	467996
221.97989	119782
238.92049	438435	"Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
239.92831	647075
240.9174	500621	"Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4"
241.92528	616090
242.9145	216987	"Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
243.92241	187003
250.89694	210532	"Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
251.9281	567816
252.89392	358186	"Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5"
253.92516	790748
254.89101	286640	"Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
254.93407	149521	"Theoretical m/z 254.930186, Mass diff -0.004 (0 ppm), Formula C9H7Cl4"
255.94081	452644
274.89697	4019116	"Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
275.90021	613360
276.89389	4985355	"Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5"
277.89712	644378
278.8909	2452055	"Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
279.89416	273008
280.88797	503104
282.94644	122674	"Theoretical m/z 282.948423, Mass diff 0.001 (0 ppm), Formula C13H6Cl3O"
284.85782	496323	"Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5"
284.94357	130799
286.85492	908774	"Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
287.90472	633201
288.85196	653951	"Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
288.89401	148938	"Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5"
289.90176	826763
290.84894	273427	"Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
290.90469	111221
291.89877	449925
293.89627	111329
302.8916	422527	"Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O"
304.88873	553409	"Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O"
306.88568	256523
308.8577	606028	"Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
309.86584	156672
310.85477	883119	"Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
311.86316	277952
312.85187	623244	"Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
313.8591	178467
314.849	226983	"Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
317.91495	282509
318.9043	120235
319.91196	370760
321.90921	421691
323.86233	428989
325.85944	285524
337.86032	1022994
338.86264	108070
339.85718	1609580
340.86121	113335
341.85416	1034901
343.85147	319431
344.83404	3856844	"Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6"
345.83752	490643
346.83106	7370713
347.83447	887528
348.82806	5882534	"Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O"
349.83139	719392
350.8251	2479706
351.8284	300038
352.8223	604518
352.88351	545540
354.88055	834124
355.88608	123841
356.87756	563261
358.87494	173121
372.82886	566483
374.82593	1068405
376.82309	847808
378.82022	341068
387.85245	5600522
388.85584	743067
389.84943	10622596
390.85281	1486230
391.8464	8467188
392.84979	1237118
393.84323	3556111
394.84674	494772
395.84024	865846

NAME: 2,2',3,4,5,5'-Hexachlorobiphenyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2321.8
PRECURSORMZ: 357.84189
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: UCLKLGIYGBLTSM-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 104
73.00691	375038	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
73.5108	170212
74.01471	257333	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
79.92521	437594
81.92316	448356
83.97572	235199
85.00687	341815	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
86.01466	247501	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
90.49127	331818
90.99519	231245
91.49912	201227
95.97566	207100
97.00678	287126	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
98.01463	640045
99.02242	260580	"Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
107.97557	502521
108.47949	284603
108.98343	1944183	"Theoretical m/z 108.983957, Mass diff 0.001 (4.83 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.48509	330266
109.98193	1260927
110.98045	247057
119.97543	377027
121.00654	220954	"Theoretical m/z 121.007825, Mass diff 0.001 (0 ppm), Formula C10H"
121.06414	232185
122.01443	569552
123.02224	168507	"Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
125.96381	1206845
126.46541	238272
126.96233	1092914
127.464	218458
127.96087	287947
130.94426	147273	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
131.97545	529210
132.9832	333012	"Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
133.97238	210761
134.96895	160435
143.95204	2926456
144.45371	404718
144.95053	3740158
144.98312	149988	"Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
145.45215	499794
145.94902	2292808
146.01428	513367
146.45071	191196
146.94757	885559
147.02208	512252	"Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
148.02991	493855
155.97516	184866
156.98305	147141	"Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
157.99078	159839
160.93239	273129
161.43646	176309
161.93092	459357
162.43512	376758
162.9294	297491
163.43349	222590
168.94132	162283
178.92053	396772
179.9191	734850
180.91768	685758	"Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4"
181.91618	228030
181.99066	597332
182.99857	735514	"Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
183.98779	308570
184.99558	226845
207.03122	211758
216.95952	367882	"Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
217.96726	3954508
218.97055	707635
219.96429	2509556
220.96756	344486
221.9613	426224
251.92815	854654
252.93632	816819
253.92512	919382
254.93333	786498
255.92213	362700
256.93018	246057
287.90463	9688356
288.90796	1368759
289.90164	12921190
290.90497	1697073
291.89868	6107624
292.90201	791015
293.89572	1370379
294.89923	160188
322.87314	3665519
323.87653	630104
324.87021	5778557
325.87329	776757
326.86722	3824430
327.87027	485730
328.86423	1210790
329.86746	152454
330.86142	193983
357.84189	7422704
358.84528	923789
359.83887	14454377
360.84228	1803809
361.83588	11352855
362.8392	1425279
363.83289	4761034
364.83621	621972
365.82977	1129959

NAME: Praziquantel
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2970.6
PRECURSORMZ: 312.18323
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H24N2O2
INCHIKEY: FSVJFNAIGNNGKK-UHFFFAOYSA-N
INCHI: 
SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 57
77.0386	306266	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04646	248924	"Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05427	301814	"Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06993	224383	"Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.08555	799331	"Theoretical m/z 83.085529, Mass diff 0 (0.25 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True"
89.03861	162379	"Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05429	389257	"Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
95.08558	113142	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
98.06013	135157	"Theoretical m/z 98.060037, Mass diff 0 (0.95 ppm), SMILES O=C(N(C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
102.04642	150884	"Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05427	575612	"Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.0257	328376	"Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
105.06995	638589	"Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
109.10125	130421	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
110.07268	169156	"Theoretical m/z 110.072615, Mass diff 0 (0.59 ppm), SMILES O=CC1CCCCC1, Annotation [C7H12O-2H]+, Rule of HR False"
113.04715	1041165
114.05502	232706	"Theoretical m/z 114.054958, Mass diff 0 (0.54 ppm), SMILES O=CCN(C(=O)C)C, Annotation [C5H9NO2-H]+, Rule of HR True"
115.05426	1493453	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06207	426222	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06988	1388419	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07326	153042
126.05501	327016	"Theoretical m/z 126.054956, Mass diff 0 (0.43 ppm), SMILES O=CCNC(=O)CCC, Annotation [C6H11NO2-3H]+, Rule of HR True"
128.0621	492759	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06992	477826	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.0652	4778718	"Theoretical m/z 130.065118, Mass diff 0 (0.63 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-3H]+, Rule of HR True"
131.07301	1957533	"Theoretical m/z 131.072943, Mass diff 0 (0.51 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-2H]+, Rule of HR False"
132.0808	10760813	"Theoretical m/z 132.080768, Mass diff 0 (0.24 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-H]+, Rule of HR True"
133.08414	1115873
143.073	219384	"Theoretical m/z 143.072949, Mass diff 0 (0.36 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-4H]+, Rule of HR False"
144.0808	779176	"Theoretical m/z 144.080774, Mass diff 0 (0.18 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-3H]+, Rule of HR True"
145.08859	3345752	"Theoretical m/z 145.088599, Mass diff 0 (0.06 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-2H]+, Rule of HR False"
146.09639	3273618	"Theoretical m/z 146.096424, Mass diff 0 (0.23 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-H]+, Rule of HR True"
147.09976	355619
152.07065	134334	"Theoretical m/z 152.070602, Mass diff 0 (0.32 ppm), SMILES O=CCNC(=O)CCCCC, Annotation [C8H15NO2-5H]+, Rule of HR True"
156.08072	219625	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
157.08856	241701
158.09638	108585	"Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
159.09166	252700	"Theoretical m/z 159.091668, Mass diff 0 (0.05 ppm), SMILES NCC2NCCC1=CC=CC=C12, Annotation [C10H14N2-3H]+, Rule of HR True"
171.09164	214971	"Theoretical m/z 171.091674, Mass diff 0 (0.2 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-5H]+, Rule of HR True"
172.0757	147916	"Theoretical m/z 172.075693, Mass diff 0 (0.04 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-3H]+, Rule of HR True"
173.1073	1355909	"Theoretical m/z 173.107324, Mass diff 0 (0.14 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-3H]+, Rule of HR True"
174.09128	397045	"Theoretical m/z 174.091343, Mass diff 0 (0.36 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-H]+, Rule of HR True"
181.10963	147936	"Theoretical m/z 181.109732, Mass diff 0 (0.56 ppm), SMILES O=CCN(C(=O)C1CCCCC1)C, Annotation [C10H17NO2-2H]+, Rule of HR False"
184.09946	250159	"Theoretical m/z 184.100048, Mass diff 0 (0 ppm), Formula C12H12N2"
185.08347	4654317	"Theoretical m/z 185.083508, Mass diff 0 (0.2 ppm), SMILES O=C(N2CCC1=CC=CC=C1C2C)C, Annotation [C12H15NO-4H]+, Rule of HR False"
185.10722	394872	"Theoretical m/z 185.107873, Mass diff 0 (0 ppm), Formula C12H13N2"
186.08687	658699
187.08647	261804
199.08656	173584	"Theoretical m/z 199.086593, Mass diff 0 (0.16 ppm), SMILES O=CN(C)CC2NCCC1=CC=CC=C12, Annotation [C12H16N2O-5H]+, Rule of HR True"
200.09438	451643
201.10217	6029831	"Theoretical m/z 201.102237, Mass diff 0 (0.33 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O-H]+, Rule of HR True"
202.10545	1046476
203.11789	130369	"Theoretical m/z 203.117887, Mass diff 0 (0.01 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O+H]+, Rule of HR True"
207.03233	149223
284.18842	311323
312.18323	3172432	"Theoretical m/z 312.183228, Mass diff 0 (0.01 ppm), SMILES O=C4N2CCC1=CC=CC=C1C2CN(C(=O)C3CCCCC3)C4, Annotation [C19H24N2O2]+, Rule of HR False"
313.1868	648690

NAME: Mexacarbate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1812.3
PRECURSORMZ: 222.13622
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H18N2O2
INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 39
77.03854	2256996	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05421	1074503	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
85.10116	653002	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
91.05421	4572119	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05756	523320
93.06989	741400	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.06512	447481	"Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
95.08551	453075	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.08073	636116	"Theoretical m/z 96.081324, Mass diff 0 (0 ppm), Formula C6H10N"
103.0542	487933	"Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
105.06988	1084494	"Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
106.06511	1437981	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.04911	1355965	"Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
117.06982	868669	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.06504	722312	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.04913	889369	"Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
120.08075	2193836	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.06474	3190186	"Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
122.07254	3230159	"Theoretical m/z 122.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O]+, Rule of HR False"
123.08033	1330481	"Theoretical m/z 123.080442, Mass diff 0 (0.91 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O+H]+, Rule of HR True"
130.06511	455603	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
132.08075	957777	"Theoretical m/z 132.080774, Mass diff 0 (0.18 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
133.0522	1745059	"Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
133.06476	3657723	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
134.07253	23412092	"Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O"
135.08026	6512428	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.08376	695587
136.112	1372176	"Theoretical m/z 136.112074, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N+H]+, Rule of HR True"
148.07562	5302633	"Theoretical m/z 148.075693, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-3H]+, Rule of HR True"
149.08353	5961968
150.09128	22707954	"Theoretical m/z 150.091343, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
151.0946	2199419
162.09129	521156	"Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
163.09904	435000	"Theoretical m/z 163.099158, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-2H]+, Rule of HR False"
164.10704	26040832	"Theoretical m/z 164.106983, Mass diff 0 (0.35 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-H]+, Rule of HR True"
165.11468	40249436
166.11803	4044604
222.13622	3625702	"Theoretical m/z 222.136277, Mass diff 0 (0.26 ppm), SMILES O=C(OC=1C=C(C(=C(C=1)C)N(C)C)C)NC, Annotation [C12H18N2O2]+, Rule of HR False"
223.13939	473880

NAME: Aminocarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1743.2
PRECURSORMZ: 208.12054
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H16N2O2
INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C=CC(=C1)OC(=O)NC)N(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 29
77.03853	2299018	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04638	517301	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05419	1578399	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.04943	408376	"Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
85.10113	672437	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
91.05419	1870980	"Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.06199	770880	"Theoretical m/z 92.062051, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
105.06986	1435952	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.06509	1791946	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
107.04909	2514591	"Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05689	2878409	"Theoretical m/z 108.056969, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O]+, Rule of HR False"
109.06476	1146806	"Theoretical m/z 109.064794, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O+H]+, Rule of HR True"
116.04938	435358	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.0698	461962	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.065	737164	"Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N-3H]+, Rule of HR True"
119.0491	477771	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
120.05689	14145035	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
121.06467	4229872	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.07248	818544	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
122.09629	2046439	"Theoretical m/z 122.096426, Mass diff 0 (1.11 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N+H]+, Rule of HR True"
134.05995	5248198	"Theoretical m/z 134.060037, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-3H]+, Rule of HR True"
135.06775	3613308
136.07561	16628502	"Theoretical m/z 136.075687, Mass diff 0 (0.57 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
137.07893	1526590
148.07562	447273	"Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
150.09131	26359546	"Theoretical m/z 150.091343, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
151.09895	38510900	"Theoretical m/z 151.099168, Mass diff 0 (1.44 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
152.1023	3591390
208.12054	1972022	"Theoretical m/z 208.120637, Mass diff 0 (0.46 ppm), SMILES O=C(OC=1C=CC(=C(C=1)C)N(C)C)NC, Annotation [C11H16N2O2]+, Rule of HR False"

NAME: Isocarbophos
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2005.3
PRECURSORMZ: 289.05295
PRECURSORTYPE: [M-CH3]+.
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H16NO4PS
INCHIKEY: YFVOXLJXJBQDEF-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 48
78.01031	5214732	"Theoretical m/z 78.010326, Mass diff 0 (0.21 ppm), SMILES O(C)PN, Annotation [CH6NOP-H]+, Rule of HR True"
91.05422	4254213	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.02562	36393208	"Theoretical m/z 92.025664, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False"
93.0573	14421984	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
94.0052	30840968	"Theoretical m/z 94.005245, Mass diff 0 (0.48 ppm), SMILES OP(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True"
96.00272	2287151
105.03346	3354912	"Theoretical m/z 105.033489, Mass diff 0 (0.27 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True"
108.00273	7631312	"Theoretical m/z 108.003682, Mass diff 0 (0 ppm), Formula C2H7NPS"
109.01061	2093309	"Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
109.98236	32780570	"Theoretical m/z 109.982395, Mass diff 0 (0.32 ppm), SMILES O(C)P(N)=S, Annotation [CH6NOPS-H]+, Rule of HR True"
112.01575	9285481	"Theoretical m/z 112.016044, Mass diff 0 (0 ppm), Formula C5H4O3"
112.99972	53790416	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
120.02053	37482296	"Theoretical m/z 120.020583, Mass diff 0 (0.44 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-2H]+, Rule of HR False"
121.02829	87758640	"Theoretical m/z 121.028408, Mass diff 0 (0.97 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-H]+, Rule of HR True"
122.03161	6688576
123.02611	3393207
124.03402	2128562	"Theoretical m/z 124.034982, Mass diff 0 (0 ppm), Formula C3H11NPS"
134.03619	2526474	"Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
135.04399	4254898	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
135.99767	157238864	"Theoretical m/z 135.998596, Mass diff 0 (0 ppm), Formula C3H7NOPS"
136.02138	2704354	"Theoretical m/z 136.022095, Mass diff 0 (0 ppm), Formula C7H6NS"
137.00095	15609689
137.99338	11979811
138.99416	2260751	"Theoretical m/z 138.994891, Mass diff 0 (0 ppm), Formula C6H4O2P"
153.00038	2052355	"Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2"
154.97136	5388923	"Theoretical m/z 154.972047, Mass diff 0 (0 ppm), Formula C6H4OPS"
163.02112	3298688	"Theoretical m/z 163.021761, Mass diff 0 (0 ppm), Formula C9H7OS"
166.00517	2546180	"Theoretical m/z 166.00579, Mass diff 0 (0 ppm), Formula C7H5NO2P"
166.98921	2845802	"Theoretical m/z 166.989806, Mass diff 0 (0 ppm), Formula C7H4O3P"
171.02045	3613610	"Theoretical m/z 171.021106, Mass diff 0 (0 ppm), Formula C7H8O3P"
178.0446	6751136	"Theoretical m/z 178.045547, Mass diff 0 (0 ppm), Formula C6H13NOPS"
183.97415	2176254
186.98505	5099418	"Theoretical m/z 186.985144, Mass diff 0 (0.5 ppm), SMILES OP(OC=1C=CC=CC=1)(N)=S, Annotation [C6H8NO2PS-2H]+, Rule of HR False"
196.01573	4177425	"Theoretical m/z 196.015802, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO3P-3H]+, Rule of HR True"
197.97723	10013309	"Theoretical m/z 197.977319, Mass diff 0 (0.45 ppm), SMILES O=CC1=CC=CC=C1(OP(N)=S), Annotation [C7H8NO2PS-3H]+, Rule of HR True"
198.96115	2652325	"Theoretical m/z 198.961877, Mass diff 0 (0 ppm), Formula C7H4O3PS"
202.00847	9140035	"Theoretical m/z 202.008609, Mass diff 0 (0.69 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS-H]+, Rule of HR True"
203.01634	5934926	"Theoretical m/z 203.016434, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS]+, Rule of HR False"
211.99287	9614536	"Theoretical m/z 211.993511, Mass diff 0 (0 ppm), Formula C8H7NO2PS"
213.98413	1639821	"Theoretical m/z 213.984808, Mass diff 0.001 (3.17 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O3PS-2H]+, Rule of HR False"
214.02623	13187942	"Theoretical m/z 214.026371, Mass diff 0 (0.66 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO4P-H]+, Rule of HR True"
215.98784	4337286	"Theoretical m/z 215.987873, Mass diff 0 (0.15 ppm), SMILES O=CC1=CC=CC=C1(OP(O)(N)=S), Annotation [C7H8NO3PS-H]+, Rule of HR True"
230.00348	42072808	"Theoretical m/z 230.003528, Mass diff 0 (0.21 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)(N)=S), Annotation [C8H10NO3PS-H]+, Rule of HR True"
230.98749	9693792	"Theoretical m/z 230.987552, Mass diff 0 (0.27 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O4PS-H]+, Rule of HR True"
231.99919	2519441
247.00613	5584202
272.02643	2857445
289.05295	3449508

NAME: Acephate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1464.3
PRECURSORMZ: 182.05708
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C4H10NO3PS
INCHIKEY: YASYVMFAVPKPKE-UHFFFAOYSA-N
INCHI: 
SMILES: O=C(NP(=O)(OC)SC)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 131
68.37469	6942
71.47649	3009
78.04639	27401	"Theoretical m/z 78.047261, Mass diff 0 (0 ppm), Formula C2H9NP"
78.99432	4555	"Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
79.98956	3998	"Theoretical m/z 79.99014, Mass diff 0 (0 ppm), Formula H3NO2P"
81.65372	3561
82.07765	5870
82.53803	3271
85.02835	3255	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
88.05186	21035	"Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2"
94.00523	134050	"Theoretical m/z 94.005245, Mass diff 0 (0.16 ppm), SMILES O=P(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True"
94.04134	5393	"Theoretical m/z 94.042176, Mass diff 0 (0 ppm), Formula C2H9NOP"
98.0362	21055	"Theoretical m/z 98.03709, Mass diff 0 (0 ppm), Formula CH9NO2P"
98.10898	78842
99.044	25921
100.12011	5473
109.59191	3227
111.04404	8726
111.39463	3191
113.05955	8181
115.03892	29381
117.01846	39497
124.07571	12517
124.12459	20982
130.07764	29051
130.51472	2835
132.05688	30207
132.08891	6508
134.99252	12331
135.04394	21105
136.01576	205447	"Theoretical m/z 136.015812, Mass diff 0 (0.38 ppm), SMILES O=C(NP(=O)OC)C, Annotation [C3H8NO3P-H]+, Rule of HR True"
138.14018	5499
141.98477	16543
142.99255	5454	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
152.15608	11893
158.07259	15663
160.08823	24295
161.05959	3708
162.96973	11204
163.07526	5301
164.02306	9999
165.16377	8555
170.07239	17997
172.088	16209
178.9644	26622
179.17937	2209
180.94371	4698
181.0855	27196
182.05708	9055
185.02654	23118
186.09929	24439
187.14807	22770
189.02165	13972
189.16365	12521
192.98032	39396
194.20273	14665
196.12457	8487
196.98477	26799
197.09586	3828
198.10394	5875
199.11168	20675
200.08293	9740
201.09076	13427
202.17146	10515
203.00111	25279
203.17928	5244
204.18729	16099
205.19516	7739
206.10895	9751
206.99586	2581
208.07298	25457
210.10371	20169
213.09099	31516
214.0938	8990
217.10097	10515
219.13791	16095
224.91559	8507
226.04193	14422
226.09845	29797
226.99541	44308
227.07297	3374
230.13023	11272
233.15349	4546
234.97266	23489
238.96761	11725
252.98306	56670
253.10121	7087
253.9826	9586
256.95138	22642
261.18533	3247
263.00372	13026
263.14304	3616
267.99759	8666
269.13803	3808
269.97757	9658
272.94638	6303
273.00134	2142
275.38849	5499
280.95297	40577
293.17438	4508
295.93967	17410
302.0148	46354
303.05521	27978
306.97589	18967
308.95532	17497
309.96316	4487
314.92908	21846
324.00705	6059
331.9595	4153
335.70178	3284
346.9726	64040
348.97022	13217
356.07025	13593
367.94931	17232
376.03274	63554
378.03088	14258
380.99368	14587
381.99554	9357
386.98636	4838
387.97067	14353
397.0253	9067
402.00226	55391
440.44443	4210
448.34985	17054
449.26514	3716
500.00211	3234
500.17694	3382
504.10809	31548
509.47861	3341
658.6416	3469
725.18414	3356

NAME: Carbaryl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1908
PRECURSORMZ: 201.07829
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H11NO2
INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
INCHI: 
SMILES: CNC(=O)OC1=CC=CC2=CC=CC=C21
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
88.03073	2636757	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03854	14360774	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
113.03854	3685205	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.04642	3605950
115.05421	118622360	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06193	97968256	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06527	9156961
126.04632	3574706
127.05414	2633766	"Theoretical m/z 127.054233, Mass diff 0 (0.73 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
143.04919	3213524	"Theoretical m/z 143.049137, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC2=CC=CC=C12, Annotation [C10H8O-H]+, Rule of HR True"
144.0569	247253456
145.06015	22681006

NAME: Mevinphos
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1445.5
PRECURSORMZ: 224.04439
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H13O6P
INCHIKEY: GEPDYQSQVLXLEU-AATRIKPKSA-N
INCHI: 
SMILES: CC(=CC(=O)OC)OP(=O)(OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
67.05421	425784	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
69.06985	5211616	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
78.99433	1848670	"Theoretical m/z 78.994342, Mass diff 0 (0.16 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
94.98918	502611	"Theoretical m/z 94.989261, Mass diff 0 (0.86 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-H]+, Rule of HR True"
95.997	397606
109.00491	6053124	"Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
112.12463	454927
112.99974	1103614	"Theoretical m/z 112.999823, Mass diff 0 (0.73 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
125.13246	518233
127.01539	38439912	"Theoretical m/z 127.01547, Mass diff 0 (0.63 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
128.01869	868659
134.03618	627079
141.03101	673716	"Theoretical m/z 141.031126, Mass diff 0 (0.82 ppm), SMILES O=P(OC)(OC)OC, Annotation [C3H9O4P+H]+, Rule of HR True"
164.02321	10716375
165.02669	732514
192.0181	6424899
193.02605	1207044	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"

NAME: Dicrotophos
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1656.1
PRECURSORMZ: 237.07594
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H16NO5P
INCHIKEY: VEENJGZXVHKXNB-VOTSOKGWSA-N
INCHI: 
SMILES: CC(=CC(=O)N(C)C)OP(=O)(OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 27
67.05421	1727909	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
68.04947	1172035	"Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
71.08549	2505430	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
72.04433	656075	"Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
78.99432	906940	"Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
79.0542	895491	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
82.07769	1204436	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08549	1898836	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
85.10114	4045532	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
96.09334	615181	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
99.11679	669625	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
109.00491	2427311	"Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
110.06001	1410285	"Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
111.06783	1788293
111.11679	1017554	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
112.99973	577237	"Theoretical m/z 112.999823, Mass diff 0 (0.82 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
125.08351	845557	"Theoretical m/z 125.084064, Mass diff 0 (0 ppm), Formula C7H11NO"
127.01538	43503540	"Theoretical m/z 127.01547, Mass diff 0 (0.71 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
128.0619	1046550	"Theoretical m/z 128.062911, Mass diff 0 (0 ppm), Formula C6H11NP"
164.02321	1708861
165.06988	873701	"Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P"
167.08548	932567	"Theoretical m/z 167.083706, Mass diff -0.002 (0 ppm), Formula C6H16O3P"
182.10893	668507
192.01811	1480400
193.02605	1685136	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
194.05762	1278393	"Theoretical m/z 194.057676, Mass diff 0 (0.29 ppm), SMILES O=C(C=C(OP(=O)OC)C)NC, Annotation [C6H12NO4P+H]+, Rule of HR True"
237.07594	490452	"Theoretical m/z 237.076066, Mass diff 0 (0.53 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P]+, Rule of HR False"

NAME: Monocrotophos
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1723.1
PRECURSORMZ: 223.13278
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C7H14NO5P
INCHIKEY: KRTSDMXIXPKRQR-AATRIKPKSA-N
INCHI: 
SMILES: CC(=CC(=O)NC)OP(=O)(OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 85
67.05419	49228	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
73.02837	26267	"Theoretical m/z 73.02841, Mass diff 0 (0.55 ppm), SMILES O=CC=CO, Annotation [C3H4O2+H]+, Rule of HR True"
78.04639	15741	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
80.06201	18198	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
82.07767	81875	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
91.05418	122290	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.06199	20807	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06987	56522	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
96.04436	73932	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
97.05219	110971
99.04399	27805	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
101.05968	16434	"Theoretical m/z 101.059708, Mass diff 0 (-0.27 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
103.05415	20082
104.06197	88355	"Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP"
105.06984	63462
106.04128	70307	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
108.05688	13235	"Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
108.09328	22894	"Theoretical m/z 108.094211, Mass diff 0 (0 ppm), Formula C4H15NP"
109.00489	109696	"Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
110.07256	15066	"Theoretical m/z 110.073165, Mass diff 0 (0 ppm), Formula C7H10O"
111.04401	33088	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
112.9997	32862	"Theoretical m/z 112.999823, Mass diff 0 (1.08 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
114.06748	30039	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
119.08546	23558
122.03612	13507	"Theoretical m/z 122.036779, Mass diff 0 (0 ppm), Formula C7H6O2"
124.12457	17915
125.05973	30433	"Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
127.01536	1265269	"Theoretical m/z 127.01547, Mass diff 0 (0.87 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
127.05401	21195	"Theoretical m/z 127.052406, Mass diff -0.002 (0 ppm), Formula C3H12O3P"
129.06972	69501
130.07761	75283	"Theoretical m/z 130.078561, Mass diff 0 (0 ppm), Formula C6H13NP"
134.03607	33679	"Theoretical m/z 134.03709, Mass diff 0 (0 ppm), Formula C4H9NO2P"
134.07246	24332	"Theoretical m/z 134.073476, Mass diff 0 (0 ppm), Formula C5H13NOP"
136.08363	15540
137.05969	30752
137.13237	44549
138.14027	31777
139.07521	29482
146.0725	42901	"Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP"
149.02324	30581
149.09602	24431
150.04623	32559
150.09946	27393
151.07529	18465
152.06189	34098
153.06969	13513	"Theoretical m/z 153.068056, Mass diff -0.002 (0 ppm), Formula C5H14O3P"
154.06223	12898	"Theoretical m/z 154.063305, Mass diff 0.001 (0 ppm), Formula C4H13NO3P"
160.08821	28830	"Theoretical m/z 160.089126, Mass diff 0 (0 ppm), Formula C7H15NOP"
164.02316	177965
164.15614	14654
165.06984	50350	"Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P"
165.1637	16665
169.10107	30360
170.07246	31938
177.09082	14168
179.08543	41214
180.07764	51993	"Theoretical m/z 180.078955, Mass diff 0.001 (0 ppm), Formula C6H15NO3P"
180.0932	44332
181.08562	36703
183.08041	28782
185.09599	98717
186.95845	32973
187.14784	16675
192.01807	131727
193.02603	100581	"Theoretical m/z 193.026035, Mass diff 0 (0.03 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
194.10896	18315
195.11684	46706
196.1246	25224
198.10376	16249
200.10394	48939
207.11688	12674
208.07297	39216	"Theoretical m/z 208.07387, Mass diff 0 (0 ppm), Formula C7H15NO4P"
208.12468	32781
212.08304	20373
212.1559	15560
213.09097	14215
213.16377	17070
218.98486	21193
221.09593	22877
221.13252	13403
223.13278	17315
226.09885	22507
244.21846	17079
246.23415	13995
342.01846	14924

NAME: Dimethoate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1702.2
PRECURSORMZ: 228.99893
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C5H12NO3PS2
INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
INCHI: 
SMILES: CNC(=O)CSP(=S)(OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 33
69.06982	1538937	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.07768	532530	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
77.03852	314486
78.9943	6076470	"Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
86.00585	3140084	"Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS"
87.01368	24095090
88.01703	2435124
89.00945	1482047
91.0542	569001
92.02595	1210720	"Theoretical m/z 92.026525, Mass diff 0 (0 ppm), Formula C2H7NOP"
93.00996	9839753	"Theoretical m/z 93.00999, Mass diff 0 (0.33 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
94.01329	748083
94.97143	623775	"Theoretical m/z 94.9715, Mass diff 0 (0.74 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True"
95.08546	462474
95.92509	475123
104.06197	1097844	"Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP"
105.06983	273718
110.96635	1009603	"Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True"
118.98569	258120	"Theoretical m/z 118.983661, Mass diff -0.003 (0 ppm), Formula H7O3S2"
119.99357	458126	"Theoretical m/z 119.994166, Mass diff 0 (0 ppm), Formula C3H6NS2"
123.998	1503707	"Theoretical m/z 123.998596, Mass diff 0 (0 ppm), Formula C2H7NOPS"
124.98197	21904680	"Theoretical m/z 124.982067, Mass diff 0 (0.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
125.9853	1050509
126.97772	1392736
140.97685	398803	"Theoretical m/z 140.977527, Mass diff 0 (0 ppm), Formula C2H6O3PS"
142.99255	5635614	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
155.96997	466212	"Theoretical m/z 155.970667, Mass diff 0 (0 ppm), Formula C2H7NOPS2"
156.95406	1073737	"Theoretical m/z 156.954136, Mass diff 0 (0.48 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True"
158.96965	572437	"Theoretical m/z 158.969786, Mass diff 0 (0.85 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True"
169.96185	330951
170.96965	661583	"Theoretical m/z 170.969791, Mass diff 0 (0.82 ppm), SMILES O(C)P(OC)(=S)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
173.95683	408590	"Theoretical m/z 173.960103, Mass diff 0.003 (0 ppm), Formula C5H5NPS2"
197.98054	271846	"Theoretical m/z 197.980686, Mass diff 0 (0.74 ppm), SMILES O=C(NC)CSP(OC)=S, Annotation [C4H10NO2PS2-H]+, Rule of HR True"

NAME: Dimethomorph _isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3077
PRECURSORMZ: 387.12283
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H22ClNO4
INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 51
125.01514	1350192	"Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.04628	788521
137.05957	1613615	"Theoretical m/z 137.059711, Mass diff 0 (1.03 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True"
138.06741	980740	"Theoretical m/z 138.067536, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False"
138.9944	4611578	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
140.99141	1398446
150.04625	1391377
151.05411	2024990	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06192	6730367
153.06548	1097766
163.05402	2034075	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06184	1956095
165.05456	35782468	"Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
166.05785	4481184
167.0854	881314	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
176.0619	2900950	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06981	1169224	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.07753	1588940	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08525	910012	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.05667	860058	"Theoretical m/z 180.058002, Mass diff 0.001 (0 ppm), Formula C10H11ClN"
186.02306	815066
194.07252	1405490	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
195.08034	1436444	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
199.03073	2708149	"Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
201.02772	1120852
215.02574	2026608	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
223.07521	1407460	"Theoretical m/z 223.075837, Mass diff 0.001 (2.81 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
227.02576	2004575	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
229.04158	1335505	"Theoretical m/z 229.041467, Mass diff 0 (0.49 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True"
238.09845	1116276	"Theoretical m/z 238.099317, Mass diff 0.001 (3.64 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
242.04921	2800366	"Theoretical m/z 242.049292, Mass diff 0 (0.34 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False"
243.02063	2339473	"Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2"
244.04631	1154023
257.03613	1080573	"Theoretical m/z 257.036371, Mass diff 0 (0.94 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True"
258.04419	2756274
260.04108	941706
266.09354	796592	"Theoretical m/z 266.093756, Mass diff 0 (0.81 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False"
271.05179	1758896	"Theoretical m/z 271.052021, Mass diff 0 (0.85 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True"
273.06732	3236112	"Theoretical m/z 273.067676, Mass diff 0 (1.3 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True"
274.07541	4878959
275.06454	1715853	"Theoretical m/z 275.062753, Mass diff -0.002 (0 ppm), Formula C19H12Cl"
276.07266	1704350
300.05457	822164	"Theoretical m/z 300.054785, Mass diff 0 (0.72 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False"
301.06244	78228112	"Theoretical m/z 301.06261, Mass diff 0 (0.57 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True"
302.06537	13606061
303.05945	25253222	"Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO"
304.06232	4233758
387.12283	16370290	"Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False"
388.12616	3870246
389.11948	4905328
390.12308	1135308

NAME: Dimethomorph_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3111.3
PRECURSORMZ: 387.12283
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H22ClNO4
INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
INCHI: 
SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 49
125.01522	652061	"Theoretical m/z 125.015255, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.0675	423070	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
137.05955	700896	"Theoretical m/z 137.059711, Mass diff 0 (1.18 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True"
138.06744	523169	"Theoretical m/z 138.067536, Mass diff 0 (0.7 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False"
138.99443	2176390	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
140.99138	688569
150.0464	673372
151.05411	1135329	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06194	3246111
153.06535	638994
163.05417	1088244	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06172	1065502
165.0546	17465114	"Theoretical m/z 165.054626, Mass diff 0 (-0.16 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
166.05789	2289232
176.06198	1430137	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06979	620255	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.07753	746013	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
181.06468	401239	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
186.02293	411701
194.07245	746675	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
195.08025	768616	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
199.03072	1338492	"Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
201.02788	494355	"Theoretical m/z 201.031847, Mass diff 0.003 (0 ppm), Formula C9H10ClO3"
215.0256	1028607	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
223.07529	708686	"Theoretical m/z 223.075837, Mass diff 0.001 (2.45 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
227.02615	815681	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
229.04131	699033	"Theoretical m/z 229.041467, Mass diff 0 (0.69 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True"
238.09874	650502	"Theoretical m/z 238.099317, Mass diff 0.001 (2.43 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
242.04901	1396124	"Theoretical m/z 242.049292, Mass diff 0 (1.17 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False"
243.02063	1115634	"Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2"
244.04605	502433
257.03619	496376	"Theoretical m/z 257.036371, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True"
258.0444	1358455
260.04141	420894
266.09329	441242	"Theoretical m/z 266.093756, Mass diff 0 (1.75 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False"
271.05188	788929	"Theoretical m/z 271.052021, Mass diff 0 (0.52 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True"
273.06735	1622822	"Theoretical m/z 273.067676, Mass diff 0 (1.19 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True"
274.07544	2543247
275.07855	901029
276.07278	767612
300.05466	388454	"Theoretical m/z 300.054785, Mass diff 0 (0.42 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False"
301.06247	38493372	"Theoretical m/z 301.06261, Mass diff 0 (0.47 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True"
302.06531	6770462
303.05942	12532743	"Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO"
304.06232	1958636
387.12283	8155075	"Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False"
388.12631	1818413
389.11948	2506720
390.12341	613246

NAME: Vamidothion
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2125.3
PRECURSORMZ: 285.00922
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H18NO4PS2
INCHIKEY: LESVOLZBIFDZGS-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C(=O)NC)SCCSP(=O)(OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 36
78.99432	1761499	"Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
82.07767	91730	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
85.01063	676909	"Theoretical m/z 85.011196, Mass diff 0 (0 ppm), Formula C4H5S"
86.05999	590415	"Theoretical m/z 86.060039, Mass diff 0 (0.57 ppm), SMILES O=C(NC)CC, Annotation [C4H9NO-H]+, Rule of HR True"
87.02628	2042941	"Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CCSCC, Annotation [C4H10S-3H]+, Rule of HR True"
87.06783	8802697
88.03408	1194355	"Theoretical m/z 88.034125, Mass diff 0 (0.51 ppm), SMILES CCSCC, Annotation [C4H10S-2H]+, Rule of HR False"
89.03854	88369
92.98274	94574	"Theoretical m/z 92.982715, Mass diff 0 (0.27 ppm), SMILES C(CS)S, Annotation [C2H6S2-H]+, Rule of HR True"
93.0573	92966	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
104.06198	103789	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
104.98264	105190	"Theoretical m/z 104.983267, Mass diff 0 (0 ppm), Formula C3H5S2"
105.06985	133580	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
109.0049	989636	"Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
110.96635	238325	"Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES O=P(OC)S, Annotation [CH5O2PS-H]+, Rule of HR True"
111.97417	837553
112.07562	745115	"Theoretical m/z 112.076239, Mass diff 0 (0 ppm), Formula C6H10NO"
114.01337	114046	"Theoretical m/z 114.013386, Mass diff 0 (0.14 ppm), SMILES O=CC(C)SCC, Annotation [C5H10OS-4H]+, Rule of HR False"
114.05493	103956	"Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2"
114.06748	100398	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
117.06978	374876
118.07758	228037	"Theoretical m/z 118.078561, Mass diff 0 (0 ppm), Formula C5H13NP"
119.03986	381735
119.08547	379991
124.98201	1690348	"Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
126.06738	99661	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
127.01539	792539	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
141.98479	1135769	"Theoretical m/z 141.984803, Mass diff 0 (0.09 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS]+, Rule of HR False"
142.99257	1024330	"Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS+H]+, Rule of HR True"
145.05551	1115136	"Theoretical m/z 145.055579, Mass diff 0 (0.47 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-2H]+, Rule of HR False"
146.06331	651452	"Theoretical m/z 146.063404, Mass diff 0 (0.64 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-H]+, Rule of HR True"
146.07248	533679	"Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP"
147.08031	118499
164.06226	729582
169.00821	624801	"Theoretical m/z 169.008274, Mass diff 0 (0.38 ppm), SMILES O=P(OC)(OC)SCC, Annotation [C4H11O3PS-H]+, Rule of HR True"
205.10124	811171

NAME: Temephos
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3218.5
PRECURSORMZ: 465.9894
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H20O6P2S3
INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
INCHI: 
SMILES: COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 62
71.08549	1134488	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
78.99432	19245276	"Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
93.01	31096338	"Theoretical m/z 93.00999, Mass diff 0 (0.1 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
109.00489	11284398	"Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES OP(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
115.05416	2087454	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
124.98201	34245616	"Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
127.01538	7815340	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
139.05409	1904900	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
142.99257	2523948	"Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES OP(OC)(OC)=S, Annotation [C2H7O3PS+H]+, Rule of HR True"
159.02624	1734681	"Theoretical m/z 159.029348, Mass diff 0.003 (0 ppm), Formula C6H7O5"
160.03403	2117910	"Theoretical m/z 160.037173, Mass diff 0.003 (0 ppm), Formula C6H8O5"
171.02618	13190364	"Theoretical m/z 171.029348, Mass diff 0.003 (0 ppm), Formula C7H7O5"
172.03401	4382790
172.97632	2263556	"Theoretical m/z 172.976872, Mass diff 0 (0 ppm), Formula C2H7O5P2"
184.0341	3457104
187.02106	1844564	"Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
197.04187	1248173
198.04971	1467928
199.02113	1675402	"Theoretical m/z 199.021219, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-3H]+, Rule of HR True"
200.02895	4360889	"Theoretical m/z 200.029044, Mass diff 0 (0.47 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-2H]+, Rule of HR False"
201.03227	1047456
202.98679	43912040	"Theoretical m/z 202.987436, Mass diff 0 (0 ppm), Formula C3H9O6P2"
204.00621	4256360
213.99046	1466764
214.99835	4551360	"Theoretical m/z 214.998917, Mass diff 0 (0 ppm), Formula C12H7S2"
215.05222	1192980	"Theoretical m/z 215.053061, Mass diff 0 (0 ppm), Formula C13H11OS"
216.00618	3289755
217.00934	1847081
229.01413	1667159	"Theoretical m/z 229.014567, Mass diff 0 (0 ppm), Formula C13H9S2"
230.02211	1571232
230.99327	8252241	"Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
232.00159	2385103
232.94922	1159279	"Theoretical m/z 232.949045, Mass diff 0 (0.75 ppm), SMILES OP(OC1=CC=C(C=C1)S)(OC)=S, Annotation [C7H9O3PS2-3H]+, Rule of HR True"
246.97047	3110613	"Theoretical m/z 246.970988, Mass diff 0 (0 ppm), Formula C12H7S3"
247.97878	1280569	"Theoretical m/z 247.974573, Mass diff -0.005 (0 ppm), Formula C14O5"
248.98634	2284304	"Theoretical m/z 248.987042, Mass diff 0 (0 ppm), Formula C11H7O3P2"
261.9938	1198199
263.00101	1816280	"Theoretical m/z 263.001419, Mass diff 0 (0 ppm), Formula C12H7O5S"
313.01123	1525286	"Theoretical m/z 313.01164, Mass diff 0 (1.31 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)=S)C=C2, Annotation [C13H13O3PS2+H]+, Rule of HR True"
324.00372	1106542
325.0115	9459432	"Theoretical m/z 325.011646, Mass diff 0 (0.45 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=CC=C2)P(OC)(OC)=S, Annotation [C14H15O3PS2-H]+, Rule of HR True"
326.01498	1793476
339.02731	12351849	"Theoretical m/z 339.027848, Mass diff 0 (0 ppm), Formula C15H16O3PS2"
340.03055	2925875
341.00662	7417888	"Theoretical m/z 341.00658, Mass diff 0 (0.12 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2, Annotation [C14H15O4PS2-H]+, Rule of HR True"
355.97577	3098156
356.02982	4465612
356.98331	6399825	"Theoretical m/z 356.984269, Mass diff 0 (0 ppm), Formula C14H14O3PS3"
357.03336	4822816	"Theoretical m/z 357.03017, Mass diff -0.004 (0 ppm), Formula C15H19O2P2S2"
357.98795	1529462
372.00711	14221524
373.01022	2306639
374.00241	1735355
402.04495	2828595
402.99887	1124296	"Theoretical m/z 402.998706, Mass diff 0 (0.41 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)POC, Annotation [C15H18O5P2S2-H]+, Rule of HR True"
433.00888	1921758	"Theoretical m/z 433.009296, Mass diff 0 (0.96 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)OC, Annotation [C16H20O6P2S2-H]+, Rule of HR True"
434.01706	7245184
435.02029	2128642
465.98938	104399360	"Theoretical m/z 465.989167, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)(OC)=S, Annotation [C16H20O6P2S3]+, Rule of HR False"
466.99246	19230388
467.98376	12487823
468.98767	2450167

NAME: Methomyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1568.5
PRECURSORMZ: 162.09949
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C5H10N2O2S
INCHIKEY: UHXUZOCRWCRNSJ-UHFFFAOYSA-N
INCHI: 
SMILES: CC(=NOC(=O)NC)SC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 110
73.02837	16903	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
76.03072	10458
77.03852	55828
79.04975	9290	"Theoretical m/z 79.050752, Mass diff 0 (0 ppm), Formula CH7N2O2"
80.06199	26028
85.02839	39961	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
86.03612	19040	"Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
87.06782	13790
88.02151	891636	"Theoretical m/z 88.021549, Mass diff 0 (0.44 ppm), SMILES N=C(C)SC, Annotation [C3H7NS-H]+, Rule of HR True"
88.05184	23965	"Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2"
89.03852	58366
90.04639	36426
95.04911	12836
96.04435	12292	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
96.05692	12003
97.0648	30023
102.04636	14828
104.06197	10082
105.02425	457739
105.06984	231677
106.04126	14948
115.03893	44487
115.05416	110491	"Theoretical m/z 115.054124, Mass diff -0.001 (0 ppm), Formula CH11N2O2S"
118.07757	27282
120.09324	13559
123.1167	13288
124.0518	9471
126.06743	26437
127.05403	21356	"Theoretical m/z 127.054124, Mass diff 0 (0 ppm), Formula C2H11N2O2S"
128.06192	77271
129.06975	239503
130.07762	33011
131.04901	20150
132.09323	16869
134.03607	11341
134.99275	13054
135.08029	23792
136.08372	16033
137.13235	10747
140.05753	10718
142.07762	12961
144.09322	54131
145.06471	9847
147.08029	22776
150.04625	18080
150.14023	12118
152.06198	15326
153.03688	10087
153.06973	78116
154.07759	15069
159.08032	16618
159.11673	21460
160.08821	13309
161.09598	13148
162.96973	13344
163.14796	21051
164.15591	11764
165.06982	308223
165.16376	27323
167.08142	17013
169.10101	30034
170.07248	14421
171.08046	14937
171.11664	75656
172.0881	18253
180.95346	19239
181.08563	17233
183.08037	19542
184.08824	66415
185.09598	80318
186.14015	47005
187.14798	18287
189.16353	12051
190.09846	13558
191.10634	19138
191.1429	20717
192.98039	29366
193.01683	16227
196.98486	20168
198.10402	15117
199.04224	13591
199.14815	21083
200.10414	22073
201.18477	28535
204.1144	11431
207.10172	13284
208.07289	17885
208.12437	13806
209.1326	9982
210.10397	15635
211.0752	9773
213.09102	31085
215.08533	9632
216.09352	9217
217.12218	20392
221.08461	22414
222.08371	9288
223.09651	10435
223.13255	15717
225.04279	20057
226.99532	20128
227.0397	12919
237.14844	13509
241.12259	9214
266.99887	24916
281.051	11337
301.01419	24282
302.01346	9684
325.98633	10304
434.99991	28265

NAME: Ethiofencarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1850.2
PRECURSORMZ: 169.06355
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2S
INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
INCHI: 
SMILES: CCSCC1=CC=CC=C1OC(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
77.03855	13985773	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04641	6440518	"Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05421	13785747	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
91.05423	1772922	"Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
95.04913	2584242	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
107.04911	132476440	"Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05238	18012446
109.01057	2088900	"Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
121.01058	1346309	"Theoretical m/z 121.010644, Mass diff 0 (0.53 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True"
137.00552	3483633	"Theoretical m/z 137.005563, Mass diff 0 (0.31 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-3H]+, Rule of HR True"
139.02115	4352836	"Theoretical m/z 139.021213, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-H]+, Rule of HR True"
165.07846	1702527	"Theoretical m/z 165.078431, Mass diff 0 (0.18 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2]+, Rule of HR False"
168.0603	31533380
169.06355	2692264
170.05605	1511835

NAME: Furathiocarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2521
PRECURSORMZ: 382.15558
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H26N2O5S
INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 56
69.06985	1386066	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
71.08551	3755809	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
77.03856	3975737	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05421	3165082	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
85.10116	5179414	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.02631	1468709	"Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
89.03855	1539374	"Theoretical m/z 89.038575, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.03722	2217198	"Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
91.05422	11894774	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05756	1394778
93.06989	1410134	"Theoretical m/z 93.069876, Mass diff 0 (0.15 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
95.08552	7189710	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
99.1168	1270370	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
103.0542	2929442	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06987	5818624	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.0491	56054476	"Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05243	4446112
115.05419	7947455	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.062	1611226	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06982	11683592	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07314	1569808
119.0491	2131511	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
121.06475	3057800	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.03616	1751599	"Theoretical m/z 122.036233, Mass diff 0 (0.6 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False"
123.04398	3244946	"Theoretical m/z 123.044058, Mass diff 0 (0.63 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2+H]+, Rule of HR True"
125.00553	3990712	"Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
127.05416	1116936	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
131.04912	3993712	"Theoretical m/z 131.049142, Mass diff 0 (0.17 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
133.06476	1922914	"Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-H]+, Rule of HR True"
134.0726	1236388	"Theoretical m/z 134.072617, Mass diff 0 (0.13 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O]+, Rule of HR False"
135.08034	111409800	"Theoretical m/z 135.080442, Mass diff 0 (0.76 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
136.08372	10984663
137.08699	1202730
145.06476	12709637	"Theoretical m/z 145.064788, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
146.0725	2713162	"Theoretical m/z 146.072623, Mass diff 0 (0.84 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
147.04393	3844233	"Theoretical m/z 147.044061, Mass diff 0 (0.89 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-3H]+, Rule of HR True"
148.05179	2501031	"Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
149.05968	6654334	"Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
151.02109	1750528	"Theoretical m/z 151.021761, Mass diff 0 (0 ppm), Formula C8H7OS"
161.05971	7214270	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
162.06752	3136184	"Theoretical m/z 162.067526, Mass diff 0 (0.04 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-2H]+, Rule of HR False"
163.07527	103087264	"Theoretical m/z 163.075351, Mass diff 0 (0.5 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True"
164.07866	18667888
165.03673	3103722	"Theoretical m/z 165.037411, Mass diff 0 (0 ppm), Formula C9H9OS"
165.0865	1646423	"Theoretical m/z 165.087532, Mass diff 0 (0 ppm), Formula C5H13N2O4"
166.04459	2713860
167.05244	9196738	"Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
179.01607	4028577	"Theoretical m/z 179.016675, Mass diff 0 (0 ppm), Formula C9H7O2S"
194.0396	72505904
195.04282	9999388
196.03536	4343693
252.06877	1730040	"Theoretical m/z 252.068897, Mass diff 0 (0.5 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)S, Annotation [C12H15NO3S-H]+, Rule of HR True"
325.13416	25737232
326.13763	4317245
327.12961	1470922
382.15558	3003258	"Theoretical m/z 382.155701, Mass diff 0 (0.32 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)SN(C(=O)OCCCC)C, Annotation [C18H26N2O5S]+, Rule of HR False"

NAME: Methabenzthiazuron
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1648.3
PRECURSORMZ: 164.0401
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H11N3OS
INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
INCHI: 
SMILES: CNC(=O)N(C)C1=NC2=CC=CC=C2S1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 26
68.97929	631688	"Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
69.98714	244080
77.03852	264525	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04639	497256	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
80.97932	260910	"Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS"
81.98714	868671
84.00283	261645
90.03382	261541	"Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
91.05419	1043948	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.97934	240958	"Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS"
94.99496	581942	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
96.00276	1716976
105.06985	873641	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
108.00275	3784398
109.01062	1955145	"Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
109.99857	278518
122.00581	999567	"Theoretical m/z 122.005899, Mass diff 0 (0.73 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True"
134.00578	341889	"Theoretical m/z 134.005893, Mass diff 0 (0.85 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS-H]+, Rule of HR True"
135.01364	10130628
136.02145	23248198	"Theoretical m/z 136.021543, Mass diff 0 (0.69 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True"
137.02476	2320304
138.0172	1133810
163.03238	5217990	"Theoretical m/z 163.032444, Mass diff 0 (0.39 ppm), SMILES N=2C1=CC=CC=C1SC=2NC, Annotation [C8H8N2S-H]+, Rule of HR True"
164.0401	15450225
165.0435	1194566
166.036	491996

NAME: Methiocarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1946.6
PRECURSORMZ: 225.08166
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2S
INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=CC(=C1SC)C)OC(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 20
77.03853	3679844	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05419	2242575	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
91.05419	16918664	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05753	2210680
107.0491	5768896	"Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
109.06475	44678736	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
110.06806	3590627
121.0647	2921154	"Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
123.02618	3293473	"Theoretical m/z 123.026846, Mass diff 0 (0 ppm), Formula C7H7S"
124.03404	1752501
125.04188	2111866	"Theoretical m/z 125.042496, Mass diff 0 (0 ppm), Formula C7H9S"
135.08028	2710962	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
139.05748	2773885	"Theoretical m/z 139.0576, Mass diff 0 (0.86 ppm), SMILES C=1C=CC(=C(C=1)C)SC, Annotation [C8H10S+H]+, Rule of HR True"
151.02118	2370521	"Theoretical m/z 151.021219, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-3H]+, Rule of HR True"
153.03673	83517400	"Theoretical m/z 153.036869, Mass diff 0 (0.91 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-H]+, Rule of HR True"
154.03999	7618847
155.03247	3995412
168.06024	138484912
169.06343	14501371
170.05591	6941388

NAME: Tebuthiuron
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1523.2
PRECURSORMZ: 171.08237
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H16N4OS
INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
67.05419	151446	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
70.07768	203392	"Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
71.08548	521147	"Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
72.98545	221499	"Theoretical m/z 72.985498, Mass diff 0 (0.65 ppm), SMILES N(N)=CS, Annotation [CH4N2S-3H]+, Rule of HR True"
74.00585	894383	"Theoretical m/z 74.005899, Mass diff 0 (0.66 ppm), SMILES N(C)CS, Annotation [C2H7NS-3H]+, Rule of HR True"
82.07766	217385	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08547	411034	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
85.01058	243275	"Theoretical m/z 85.01065, Mass diff 0 (0.82 ppm), SMILES CC(C)CS, Annotation [C4H10S-5H]+, Rule of HR True"
85.10112	1191847	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.02628	713629	"Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CC(C)CS, Annotation [C4H10S-3H]+, Rule of HR True"
88.00893	909324
89.01674	1201514	"Theoretical m/z 89.016796, Mass diff 0 (0.63 ppm), SMILES N=C(NC)S, Annotation [C2H6N2S-H]+, Rule of HR True"
97.10114	375450	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
129.0354	802892	"Theoretical m/z 129.03404, Mass diff -0.002 (0 ppm), Formula C9H5O"
156.05882	14589671	"Theoretical m/z 156.058994, Mass diff 0 (1.11 ppm), SMILES N=1N=C(C(C)(C)C)SC=1N, Annotation [C6H11N3S-H]+, Rule of HR True"
157.06204	980924
158.05467	646776
171.08237	2772215	"Theoretical m/z 171.082474, Mass diff 0 (0.61 ppm), SMILES N=1N=C(C(C)(C)C)SC=1NC, Annotation [C7H13N3S]+, Rule of HR False"
172.08536	167281

NAME: Iprovalicarb isomer 2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2205.1
PRECURSORMZ: 320.98029
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H28N2O3
INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
INCHI: 
SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 32
72.08071	11868869	"Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
77.03853	1384129	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04637	624744	"Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
91.0542	11784661	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05756	1162426
93.06988	2126123	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
98.05999	22769174	"Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True"
99.06335	1399915
102.04639	635115	"Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
103.05418	957635	"Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
104.062	932450	"Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
105.06986	634005	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
114.12772	1442795	"Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N"
115.05423	4802169	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
115.08656	682317	"Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True"
116.07054	51045976	"Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True"
117.06978	12261972	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.065	4640996
119.08544	27047296	"Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True"
120.08067	7064958	"Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True"
133.0885	693784	"Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
134.09628	52546120	"Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
135.09959	5411112
143.08145	1350994	"Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True"
144.06541	815234	"Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True"
146.05992	2377373	"Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
158.11748	5129462	"Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
159.12079	704241
160.07556	715896	"Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
174.09129	1568845	"Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
202.12248	1563146	"Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"
217.14607	609247

NAME: Propham
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1428.8
PRECURSORMZ: 179.09396
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H13NO2
INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)OC(=O)NC1=CC=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
77.03853	3191042	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
91.04164	3699709	"Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
92.04947	7294446	"Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
93.05727	74019688	"Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
94.06057	5254457
103.05417	871798	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
118.06502	1548241	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.03653	2632696
120.08067	20807214	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.08402	1775723
137.04703	45162664
138.05034	3788916
179.09396	20385250	"Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"
180.09726	2280362

NAME: Propoxur
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1588.6
PRECURSORMZ: 166.07762
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO3
INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 7
81.03347	8632450	"Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
82.04128	6604554
109.0285	3433710	"Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True"
110.03617	159188736	"Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
111.03939	10433191
137.02325	2063426	"Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True"
152.08307	18518418	"Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"

NAME: Pyraclostrobin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2964.2
PRECURSORMZ: 387.39896
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H18ClN3O4
INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
INCHI: 
SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
75.02292	1941698	"Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03854	4987618	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04639	2294508	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
104.04942	8688712	"Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
110.99956	2409817	"Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
132.0443	121840808	"Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True"
133.04761	10962368
139.00566	4016833	"Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True"
141.0027	1310691
164.0705	29023748	"Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True"
165.07382	2566806
179.01315	2678780	"Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False"
193.01633	1553056	"Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True"
194.02409	2333844	"Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False"
283.06314	3281990	"Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True"
325.06119	2427058	"Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"

NAME: Thiobencarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1957
PRECURSORMZ: 257.06329
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16ClNOS
INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
INCHI: 
SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 27
72.04432	73205752	"Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
73.04769	3413076
75.0229	1266409	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03851	1672189	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
89.03851	19931046	"Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04636	3807648	"Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
98.9996	5474148	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
100.0756	123469712	"Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
100.99657	1714767
101.07893	6874236
118.03201	6661496	"Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True"
119.03987	3721500
121.01055	2928270	"Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True"
125.01517	52294492	"Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01849	3946427
127.01216	16472240
128.01553	1312243
128.10683	1240688	"Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO"
132.04765	10170105	"Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True"
154.97153	2821956	"Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS"
156.98723	2067905	"Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True"
224.08353	10110482	"Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO"
225.08673	1490780
226.08052	3106454
257.06329	16551845	"Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"
258.0669	2108335
259.06039	5927956

NAME: Isoprocarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1511.8
PRECURSORMZ: 162.06744
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2
INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)C1=CC=CC=C1OC(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
77.03852	9143531	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
91.05419	24827492	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.062	4600860	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06985	17958384	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.0732	1529453
103.05416	8619170	"Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
105.06984	1514840	"Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
107.04909	3656625	"Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05416	2657342	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.04918	1839874	"Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True"
121.06469	151073376	"Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
122.06792	12611880
136.08818	39089756	"Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"
137.09149	3776690

NAME: Linuron
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1954.1
PRECURSORMZ: 248.0112
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10Cl2N2O2
INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
INCHI: 
SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 138
67.05417	189052	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
69.06981	1240120	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.07766	472556	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.08546	867766	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
71.97602	54988
72.98389	290716	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
73.02837	56834	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
74.01502	207832	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02289	209830	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.0385	66458	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04636	66653	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05416	71431	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
81.06984	147216	"Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07763	224874	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
82.94488	105125	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
83.08545	1032009	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
83.97602	78155
84.09332	495011
84.94197	156830
85.02834	156884	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
85.1011	1634558
85.97913	61350	"Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN"
86.03617	62897	"Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
86.10443	188860
86.98087	39777
87.01026	102690
87.04398	112733	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
88.0181	218420	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
89.03851	431111	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.03379	463111	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
92.06197	30446	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06986	83654	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.04907	33709	"Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08546	276620	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
95.97601	35391
96.98391	518511	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.10112	505605
97.97918	64038	"Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
98.03616	172516
98.10895	87779
98.98093	337883
99.04396	342515	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
99.11674	167453
99.97617	44418
100.99657	51879
101.07896	221400
104.06193	63731	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06981	36720	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.94486	142348	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
108.05691	78288	"Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
108.98388	528696	"Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.10111	97604
109.97909	109826	"Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
110.10892	120370
110.98087	181604
111.04388	40591	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
111.11673	567806
111.97617	36877
112.12454	133143
113.13232	189833
114.13578	35052
121.06468	62875	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.11668	48574
123.99477	1637774	"Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
124.12463	100262
125.00257	2042900	"Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False"
125.05957	46273	"Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
125.13237	220033
125.99178	708136
126.06738	163630	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
127.01214	665113
127.14799	228601
128.04922	34146	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
128.06187	72299
129.0697	91141
132.9605	1732847	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
133.01334	765757
133.06468	34283	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
133.96379	91411
134.9575	1076363
135.08025	48109	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
135.96094	42345
136.95456	132100
137.02319	45013
138.99435	31935	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
139.07532	39313	"Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2"
139.148	30899
141.01446	56617
141.06972	42165
144.96045	81236	"Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
145.06467	72377
146.95749	45674
147.08028	40447
151.07526	78408	"Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
152.99748	82484	"Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False"
153.06972	81551
158.96364	510054	"Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False"
159.97142	2886702	"Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
160.9792	930459	"Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
161.96841	1782710
162.97624	397446
163.07523	48965
163.1481	49726
163.96542	353824
172.96663	364088	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
173.95067	69137	"Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
174.96368	176685
182.02394	219299
183.01305	29099
186.95848	1299606
187.96631	313718	"Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
188.95548	857536
189.96332	186926
190.95245	137352
191.9604	47830
195.08029	44992
197.09592	34790
198.95735	92614
199.99004	68767
200.10416	41752
201.94553	67186	"Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2"
202.95348	33251
209.08081	61783
221.08427	44558
223.03563	36818
239.00398	30737
248.0112	2075778	"Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"
249.01437	81828
250.00818	1307328
251.0116	74515
252.00517	181091
252.98311	32483
258.0669	57263
282.05035	44010
283.048	46646
301.01404	30635
305.02228	45764
447.34622	81413

NAME: Metobromuron
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1843.9
PRECURSORMZ: 257.99976
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11BrN2O2
INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
INCHI: 
SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 57
69.06982	79294	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.07767	70474	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.08547	67846	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
74.01505	127625	"Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.0229	397199	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
76.03071	324682	"Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
81.06985	62803	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
85.10112	274891
88.01812	73402	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
90.03382	1740254	"Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
91.04161	4286118	"Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
92.06197	486809	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06985	63603	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04128	80858	"Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
97.10116	81181
104.06197	69168	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
115.05416	62621	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.93333	568369	"Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
118.07758	54780
118.9313	597649
119.03649	267143
120.05692	55021	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
141.01453	54888
142.949	1321804	"Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
143.95229	77689
144.94694	1331059
145.95021	64352
147.08029	182728
148.06293	247504
154.94893	381076	"Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True"
156.94696	395936
168.95209	1030472
169.95987	5315114	"Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True"
170.95	1887914
171.95775	5272697
172.96568	835619
182.95514	466989	"Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2"
183.97568	89754	"Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
184.95309	459024
185.09596	63130
185.97357	66438
196.94698	2048888
197.04176	67757
197.95477	626413	"Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True"
198.0499	67957
198.94492	2122378
199.95273	628910
205.12239	53628
208.97055	62176	"Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2"
209.97867	148722
210.96874	63647
211.97658	172472
227.97127	58107
257.99976	4258880	"Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"
259.00308	400973
259.99765	4177426
261.00098	416740

NAME: Monolinuron
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1705.3
PRECURSORMZ: 214.05022
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11ClN2O2
INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
INCHI: 
SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 56
72.98392	1035007	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
74.01505	319609	"Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
75.02291	1404798	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03853	210505	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04639	238004	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
84.09333	236042
85.02834	211390	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
85.10113	185716
86.10447	117583
88.01814	125884	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
89.03851	216801	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.03381	3218316	"Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
91.05419	882804	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05753	333877
98.03618	128731
98.99955	5853586	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
99.11677	275919
100.00285	437425
100.99663	1904012
105.06986	525917	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.04129	307629	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
110.99953	579574	"Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.99657	293482
117.06979	236643	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07758	192884
119.08548	622656	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.05692	214442	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
121.0647	522914	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.9948	113051	"Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
125.00259	2180260	"Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False"
126.01041	9824004	"Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True"
127.01817	2145518	"Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False"
128.00742	3227433
128.06189	130867
129.01514	530830
131.04906	328051	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
139.0056	513746	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
141.01454	149823
146.07253	306212
148.08371	477787
152.99745	2812478
154.00523	986662	"Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True"
154.99452	877413
156.00223	293103
161.09598	216120
166.02911	175700
166.08978	210617	"Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2"
175.07523	149037
191.10644	357922
214.05022	6243574	"Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"
215.05338	622235
216.04733	1995569
217.05081	186795
219.13779	556278
232.21826	191915
234.16132	103293

NAME: Pirimicarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1829.6
PRECURSORMZ: 238.1422
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H18N4O2
INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 20
69.05725	3213044	"Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False"
69.06982	3115614	"Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True"
72.04431	21660028	"Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
83.02392	2352151	"Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O"
96.04431	6457074	"Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
109.07597	6503936	"Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
110.05997	8320439	"Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
123.05514	7939756	"Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
124.0756	2217595	"Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
125.07084	2386296	"Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True"
137.07085	11306251	"Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
138.07864	9143825
150.10249	2854735	"Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
152.08171	4916438	"Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
165.08975	2687388	"Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False"
166.09738	194250800	"Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
167.10057	19252846
193.0845	5387972
238.1422	29782884	"Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"
239.14543	3816677

NAME: Siduron
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2153.5
PRECURSORMZ: 232.15689
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H20N2O
INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
INCHI: 
SMILES: CC1CCCCC1NC(=O)NC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
67.05419	99445	"Theoretical m/z 67.054229, Mass diff 0 (0.58 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
71.08549	612882	"Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
85.10113	824194	"Theoretical m/z 85.101179, Mass diff 0 (0.58 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True"
92.06203	194851	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.05728	6788505	"Theoretical m/z 93.057297, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
94.06062	462636
99.11676	168947	"Theoretical m/z 99.116827, Mass diff 0 (0.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14+H]+, Rule of HR True"
113.13238	107321	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
119.03651	117681
135.08031	192830	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.0518	68106
137.07086	112688	"Theoretical m/z 137.070936, Mass diff 0 (0.56 ppm), SMILES O=C(N)NC1=CC=CC=C1, Annotation [C7H8N2O+H]+, Rule of HR True"
137.13245	79465	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
232.15689	102676	"Theoretical m/z 232.157014, Mass diff 0 (0.53 ppm), SMILES O=C(NC1=CC=CC=C1)NC2CCCCC2(C), Annotation [C14H20N2O]+, Rule of HR False"

NAME: Bendiocarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1647.1
PRECURSORMZ: 223.08376
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H13NO4
INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
79.0178	2674740	"Theoretical m/z 79.01839, Mass diff 0 (0 ppm), Formula C5H3O"
80.0256	3727043
97.02838	4065354	"Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
108.02048	9962600	"Theoretical m/z 108.020583, Mass diff 0 (0.95 ppm), SMILES OC=1C=CC=C(O)C=1, Annotation [C6H6O2-2H]+, Rule of HR False"
123.04394	7407444	"Theoretical m/z 123.044058, Mass diff 0 (0.96 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True"
125.02327	3907762	"Theoretical m/z 125.023319, Mass diff 0 (0.39 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3-H]+, Rule of HR True"
126.03101	45781164	"Theoretical m/z 126.031144, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3]+, Rule of HR False"
127.03434	2945581
151.03885	174249984	"Theoretical m/z 151.038974, Mass diff 0 (0.82 ppm), SMILES OC1=CC=CC=2OC(OC1=2)C, Annotation [C8H8O3-H]+, Rule of HR True"
152.04207	15114299
166.06235	69684752	"Theoretical m/z 166.06244, Mass diff 0 (0.54 ppm), SMILES OC1=CC=CC=2OC(OC1=2)(C)C, Annotation [C9H10O3]+, Rule of HR False"
167.06564	6971254
223.08376	4389550	"Theoretical m/z 223.083909, Mass diff 0 (0.67 ppm), SMILES O=C(OC1=CC=CC=2OC(OC1=2)(C)C)NC, Annotation [C11H13NO4]+, Rule of HR False"

NAME: Bifenazate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2450.2
PRECURSORMZ: 300.14673
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H20N2O3
INCHIKEY: VHLKTXFWDRXILV-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 66
75.02295	99946	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
76.03072	185996	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03854	345346	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04639	111255	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
87.04404	102639	"Theoretical m/z 87.044056, Mass diff 0 (0.18 ppm), SMILES O=COC(C)C, Annotation [C4H8O2-H]+, Rule of HR True"
88.03073	87476	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
89.03853	296734	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05421	266342	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
102.04636	1411034	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05418	153452	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06986	169408	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
113.03846	254164	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.06748	165613	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
115.05417	1357934	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06199	185896	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.0698	106168	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
126.04634	477465
127.0541	609940	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06194	1411508	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06975	482543	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
139.05414	3288778	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.06194	1401458
141.06975	1616778	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07765	219882
143.08545	97682	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
145.06474	137566	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
150.04637	360496
151.05415	1038556	"Theoretical m/z 151.054223, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-3H]+, Rule of HR True"
152.06197	7668422
153.06973	5684646	"Theoretical m/z 153.069873, Mass diff 0 (0.94 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
154.06514	1818145	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
155.08539	5255336	"Theoretical m/z 155.085524, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True"
156.08077	2787412	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
157.08392	311099
165.06987	657926	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07764	475542	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.07298	778693	"Theoretical m/z 167.072943, Mass diff 0 (0.22 ppm), SMILES NC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H11N-2H]+, Rule of HR False"
168.05692	2869869
169.0647	2047825	"Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
170.07245	2543946
171.08032	529917	"Theoretical m/z 171.080442, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O+H]+, Rule of HR True"
179.06033	395276	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
181.07587	546105	"Theoretical m/z 181.076028, Mass diff 0 (0.87 ppm), SMILES NNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H12N2-3H]+, Rule of HR True"
182.06007	1270673	"Theoretical m/z 182.060037, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
183.08044	2899049	"Theoretical m/z 183.080448, Mass diff 0 (0.04 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True"
184.07567	4053838	"Theoretical m/z 184.075687, Mass diff 0 (0.09 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-H]+, Rule of HR True"
185.09602	572821	"Theoretical m/z 185.096098, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O+H]+, Rule of HR True"
193.07599	186727	"Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
195.08038	100971	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
196.07562	8507207	"Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
197.08345	2791030
198.09125	877238	"Theoretical m/z 198.091343, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC(=CC=1(N))C2=CC=CC=C2)C, Annotation [C13H13NO-H]+, Rule of HR True"
199.0865	5655238	"Theoretical m/z 199.086582, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC(=CC=1(NN))C2=CC=CC=C2, Annotation [C12H12N2O-H]+, Rule of HR True"
199.09895	1067050
200.08984	707770
211.08652	1350257	"Theoretical m/z 211.086582, Mass diff 0 (0.29 ppm), SMILES O=CNNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C13H12N2O-H]+, Rule of HR True"
212.08308	175521	"Theoretical m/z 212.08373, Mass diff 0 (0 ppm), Formula C14H12O2"
213.10208	799495	"Theoretical m/z 213.102237, Mass diff 0 (0.74 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O-H]+, Rule of HR True"
214.10997	3395173	"Theoretical m/z 214.110062, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O]+, Rule of HR False"
215.11333	491602
240.08899	205444
258.09982	7514226
259.10315	1158708
260.10538	93623
300.14673	4697805	"Theoretical m/z 300.146851, Mass diff 0 (0.4 ppm), SMILES O=C(OC(C)C)NNC=1C=C(C=CC=1(OC))C2=CC=CC=C2, Annotation [C17H20N2O3]+, Rule of HR False"
301.15012	821922

NAME: Carbofuran
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1703.8
PRECURSORMZ: 221.1048
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H15NO3
INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 34
77.03859	4599846	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04644	1583061	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05425	1928751	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
91.05427	9609444	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06995	3580796	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04137	4262186	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.04919	2240296	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
103.05425	11398406	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06207	1216744	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06993	1697003	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04917	5784921	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
110.03628	1282573	"Theoretical m/z 110.036779, Mass diff 0 (0 ppm), Formula C6H6O2"
115.05427	3969447	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06206	1004480	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06989	6092492	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.0777	3970483
119.0856	2073963	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.06481	17876296	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.03622	16433522	"Theoretical m/z 122.036233, Mass diff 0 (0.1 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2]+, Rule of HR False"
123.04401	14313861	"Theoretical m/z 123.044058, Mass diff 0 (0.39 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True"
124.04746	1391550
131.04916	21452668	"Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
132.0525	2448547
135.08041	3415573	"Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
136.05194	1210396	"Theoretical m/z 136.051881, Mass diff 0 (0.44 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2]+, Rule of HR False"
145.06485	6384264	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.07265	10803196	"Theoretical m/z 146.072623, Mass diff 0 (0.19 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
147.08041	8954100	"Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True"
148.05185	1528119	"Theoretical m/z 148.051886, Mass diff 0 (0.24 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
149.05975	64815004	"Theoretical m/z 149.059711, Mass diff 0 (0.26 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
150.06306	6447718
163.07547	2167101	"Theoretical m/z 163.075351, Mass diff 0 (0.73 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True"
164.08327	99001672	"Theoretical m/z 164.083176, Mass diff 0 (0.57 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False"
165.08655	10703980

NAME: Cycluron
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1752.2
PRECURSORMZ: 198.17252
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H22N2O
INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
INCHI: 
SMILES: CN(C)C(=O)NC1CCCCCCC1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 26
72.04433	6710635	"Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
73.02837	162125
79.0542	142565	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
82.07768	93334	"Theoretical m/z 82.077702, Mass diff 0 (0.27 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False"
84.09334	97522	"Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False"
88.06308	239941
89.07088	3081396	"Theoretical m/z 89.070936, Mass diff 0 (0.63 ppm), SMILES O=C(N)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
90.03378	85946	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
98.03619	215189
98.10897	85978	"Theoretical m/z 98.109, Mass diff 0 (0.3 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False"
99.05523	1567624	"Theoretical m/z 99.055292, Mass diff 0 (0.62 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-3H]+, Rule of HR True"
100.05858	114198
101.07092	226395	"Theoretical m/z 101.070942, Mass diff 0 (0.21 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-H]+, Rule of HR True"
113.07084	532942	"Theoretical m/z 113.070939, Mass diff 0 (0.88 ppm), SMILES O=C(NCC)N(C)C, Annotation [C5H12N2O-3H]+, Rule of HR True"
115.05417	152058	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
126.12766	787098	"Theoretical m/z 126.127727, Mass diff 0 (0.53 ppm), SMILES NC1CCCCCCC1, Annotation [C8H17N-H]+, Rule of HR True"
127.08649	988962	"Theoretical m/z 127.086587, Mass diff 0 (0.77 ppm), SMILES O=C(NC(C)C)N(C)C, Annotation [C6H14N2O-3H]+, Rule of HR True"
127.14806	111815	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
141.01454	506209
141.06973	421907	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
154.12251	1272859	"Theoretical m/z 154.122638, Mass diff 0 (0.83 ppm), SMILES O=CNC1CCCCCCC1, Annotation [C9H17NO-H]+, Rule of HR True"
155.11774	367485	"Theoretical m/z 155.117883, Mass diff 0 (0.92 ppm), SMILES O=C(NCCCCC)N(C)C, Annotation [C8H18N2O-3H]+, Rule of HR True"
156.09326	79502
169.13345	957905	"Theoretical m/z 169.133533, Mass diff 0 (0.49 ppm), SMILES O=C(N)NC1CCCCCCC1, Annotation [C9H18N2O-H]+, Rule of HR True"
170.1368	70713
198.17252	298360	"Theoretical m/z 198.172669, Mass diff 0 (0.75 ppm), SMILES O=C(NC1CCCCCCC1)N(C)C, Annotation [C11H22N2O]+, Rule of HR False"

NAME: Diethofencarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1966.6
PRECURSORMZ: 267.14624
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H21NO4
INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 44
68.04941	3142485	"Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
77.03852	1110005	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.03378	1743845	"Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N"
79.04157	4317150	"Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N"
80.01302	3393501	"Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO"
85.10112	1279479	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
95.0855	1314518	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.0443	35794292	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
97.02835	9276915	"Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
106.02866	2907204	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
107.04904	1336429	"Theoretical m/z 107.049141, Mass diff 0 (-0.94 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
122.02355	6566190	"Theoretical m/z 122.024203, Mass diff 0 (0 ppm), Formula C6H4NO2"
123.03136	4552375	"Theoretical m/z 123.032028, Mass diff 0 (0 ppm), Formula C6H5NO2"
124.03921	87851664	"Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
125.04695	26789568
126.05031	1827166
134.0235	2611787	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
136.0392	2520894	"Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
150.01849	10308320	"Theoretical m/z 150.019118, Mass diff 0 (0 ppm), Formula C7H4NO3"
151.02629	15848021
152.07048	16005690	"Theoretical m/z 152.070606, Mass diff 0 (0.83 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2-H]+, Rule of HR True"
153.07826	4525894	"Theoretical m/z 153.078431, Mass diff 0 (1.12 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2]+, Rule of HR False"
154.04973	1451664	"Theoretical m/z 154.050418, Mass diff 0 (0 ppm), Formula C7H8NO3"
162.01849	1185088	"Theoretical m/z 162.019118, Mass diff 0 (0 ppm), Formula C8H4NO3"
166.08621	2129335	"Theoretical m/z 166.086261, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))C, Annotation [C9H13NO2-H]+, Rule of HR True"
168.02904	82058472	"Theoretical m/z 168.029683, Mass diff 0 (0 ppm), Formula C7H6NO4"
169.03668	41305784
170.04002	3300533
178.04973	1040856	"Theoretical m/z 178.049875, Mass diff 0 (0.81 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-3H]+, Rule of HR True"
179.05757	4023424
180.06532	3633918	"Theoretical m/z 180.065525, Mass diff 0 (1.14 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-H]+, Rule of HR True"
180.10175	6925052	"Theoretical m/z 180.101902, Mass diff 0 (0.84 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2-H]+, Rule of HR True"
181.10959	2186739	"Theoretical m/z 181.109727, Mass diff 0 (0.75 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2]+, Rule of HR False"
195.05252	1707797
196.06033	52051608	"Theoretical m/z 196.060428, Mass diff 0 (0.5 ppm), SMILES O=C(O)NC=1C=CC(O)=C(OCC)C=1, Annotation [C9H11NO4-H]+, Rule of HR True"
197.0681	53869100
198.07138	5221829
207.08893	4636434
208.09672	2530356	"Theoretical m/z 208.09682, Mass diff 0 (0.48 ppm), SMILES O=CNC=1C=CC(OCC)=C(OCC)C=1, Annotation [C11H15NO3-H]+, Rule of HR True"
225.09935	104039696
226.10263	10941497
238.10718	2606344	"Theoretical m/z 238.10738, Mass diff 0 (0.84 ppm), SMILES O=C(OCC)NC=1C=CC(OC)=C(OCC)C=1, Annotation [C12H17NO4-H]+, Rule of HR True"
267.14624	73925880	"Theoretical m/z 267.146516, Mass diff 0 (1.03 ppm), SMILES O=C(OC(C)C)NC=1C=CC(OCC)=C(OCC)C=1, Annotation [C14H21NO4]+, Rule of HR False"
268.1496	10954290

NAME: Diflubenzuron
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1298.9
PRECURSORMZ: 158.03662
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H9ClF2N2O2
INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 11
88.01186	841664
93.01351	1108475	"Theoretical m/z 93.013505, Mass diff 0 (0.05 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-3H]+, Rule of HR True"
94.02132	695205
113.01965	2460390	"Theoretical m/z 113.019733, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True"
114.02753	1762400
141.01456	68786584	"Theoretical m/z 141.014652, Mass diff 0 (0.65 ppm), SMILES O=CC=1C(F)=CC=CC=1(F), Annotation [C7H4F2O-H]+, Rule of HR True"
141.02559	10413919	"Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
142.0179	5107510
142.02905	689893
157.03334	10140829	"Theoretical m/z 157.033372, Mass diff 0 (0.2 ppm), SMILES O=C(N)C=1C(F)=CC=CC=1(F), Annotation [C7H5F2NO]+, Rule of HR False"
158.03662	757438

NAME: Fenobucarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1582
PRECURSORMZ: 176.0831
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H17NO2
INCHIKEY: DIRFUJHNVNOBMY-UHFFFAOYSA-N
INCHI: 
SMILES: CCC(C)C1=CC=CC=C1OC(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 15
77.03851	12413588	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05418	2770657	"Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
91.05418	27233766	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05753	2408918
93.06984	23636872	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.07318	2415164
103.05415	11250270	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
107.04906	13986535	"Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05415	3995070	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.04916	2507454	"Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True"
121.06467	219477808	"Theoretical m/z 121.064792, Mass diff 0 (1.01 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
122.06789	19132906
135.08028	2299688	"Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
150.10379	34745016
151.10715	3701689

NAME: Dioxacarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1872.8
PRECURSORMZ: 199.16904
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H13NO4
INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
INCHI: 
SMILES: CNC(=O)OC1=CC=CC=C1C2OCCO2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 28
71.08548	895415	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
73.02837	5156798	"Theoretical m/z 73.028408, Mass diff 0 (0.52 ppm), SMILES O1COCC1, Annotation [C3H6O2-H]+, Rule of HR True"
76.03072	1214276	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03852	3093192	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04636	1087939	"Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05418	1180550	"Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
85.10112	1315713	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.04404	684152	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
91.05419	1105777	"Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.02561	2237749	"Theoretical m/z 92.025664, Mass diff 0 (0.58 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False"
93.03347	1386509	"Theoretical m/z 93.033489, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
94.04128	4104931	"Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08548	823342	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
104.0256	3619733	"Theoretical m/z 104.025669, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-4H]+, Rule of HR False"
105.03346	2695674	"Theoretical m/z 105.033494, Mass diff 0 (0.33 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-3H]+, Rule of HR True"
107.04908	4141914	"Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
120.02057	2257838	"Theoretical m/z 120.020583, Mass diff 0 (0.11 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-2H]+, Rule of HR False"
121.0283	55113548	"Theoretical m/z 121.028408, Mass diff 0 (0.89 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-H]+, Rule of HR True"
122.03603	13049357	"Theoretical m/z 122.036233, Mass diff 0 (1.66 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False"
123.03946	1459704
135.04392	2120256	"Theoretical m/z 135.044056, Mass diff 0 (1 ppm), SMILES O=COC1=CC=CC=C1C, Annotation [C8H8O2-H]+, Rule of HR True"
148.05171	1267145	"Theoretical m/z 148.051886, Mass diff 0 (1.19 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-2H]+, Rule of HR False"
149.05963	13398262	"Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-H]+, Rule of HR True"
150.06299	1092220
163.06265	574004	"Theoretical m/z 163.062781, Mass diff 0 (0.8 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2-2H]+, Rule of HR False"
165.05456	49838276	"Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
166.06229	17349064	"Theoretical m/z 166.06244, Mass diff 0 (0.9 ppm), SMILES OC1=CC=CC=C1C2OCCO2, Annotation [C9H10O3]+, Rule of HR False"
167.06552	1508898

NAME: Promecarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1652.7
PRECURSORMZ: 195.117
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H17NO2
INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=CC(=C1)OC(=O)NC)C(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 20
77.03855	5389458	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05421	4090008	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
91.05421	21675608	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
103.0542	2566290	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06989	10299226	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04911	5100890	"Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
107.0855	27567084	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.08883	3353966
115.0542	12342703	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.0575	2082300
117.06982	7053990	"Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.08553	1834687	"Theoretical m/z 119.085529, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
121.06476	6581492	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.07254	13670228	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
133.0648	4368926	"Theoretical m/z 133.064798, Mass diff 0 (0.02 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
135.08032	165909760	"Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
136.08368	15962610
149.09615	1761594	"Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES OC1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14O-H]+, Rule of HR True"
150.10387	89620784
151.10716	8557540

NAME: Fenoxycarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2487.8
PRECURSORMZ: 301.13068
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO4
INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 37
70.07765	1755769	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.08546	2658790	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
77.0385	11057577	"Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04635	2880218	"Theoretical m/z 78.046403, Mass diff 0 (0.68 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
81.06983	2285834	"Theoretical m/z 81.069878, Mass diff 0 (-0.59 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
85.10111	4362068	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
88.03922	140718160	"Theoretical m/z 88.039307, Mass diff 0 (-0.98 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True"
89.04253	5962824
91.05415	2521729	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
99.11673	1655671	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
109.02835	2983939	"Theoretical m/z 109.028408, Mass diff 0 (0.53 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True"
109.10112	3025634	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
115.05416	17305354	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.07047	96486752	"Theoretical m/z 116.070606, Mass diff 0 (1.17 ppm), SMILES O=C(OCC)NCC, Annotation [C5H11NO2-H]+, Rule of HR True"
117.07376	5564396
120.04428	1720574	"Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
128.0619	7984453	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.0697	15824509	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07754	3271760
131.04901	2605722	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
135.0677	2265663	"Theoretical m/z 135.067862, Mass diff 0 (1.2 ppm), SMILES O(C1=CC=CC=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False"
135.11665	2562884	"Theoretical m/z 135.116821, Mass diff 0 (-1.27 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
139.05406	2998958	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06969	7595348	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
155.06024	1440407
157.06468	10109855	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
158.07246	13152171
159.07585	1627390
168.05681	2081407
183.08035	2168386	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
185.05962	8958082	"Theoretical m/z 185.059711, Mass diff 0 (0.49 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True"
186.06737	60494452
187.07071	8388385
212.08304	2846278	"Theoretical m/z 212.083182, Mass diff 0 (0.67 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
255.08872	22233370
256.0975	8685383	"Theoretical m/z 256.09682, Mass diff 0.001 (2.65 ppm), SMILES O=CNCCOC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C15H15NO3-H]+, Rule of HR True"
257.10028	1498082

NAME: Indoxacarb
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3019.3
PRECURSORMZ: 527.06891
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H17ClF3N3O7
INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
INCHI: 
SMILES: COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 141
68.99461	534984	"Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
75.0229	801985	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03855	676292	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.03384	2076638	"Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N"
81.01469	394429	"Theoretical m/z 81.015196, Mass diff 0 (0 ppm), Formula C2H3F2O"
83.02916	515358	"Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
86.0236	1072165	"Theoretical m/z 86.024203, Mass diff 0 (0 ppm), Formula C3H4NO2"
87.02295	768522	"Theoretical m/z 87.022925, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True"
88.03931	1742412	"Theoretical m/z 88.039307, Mass diff 0 (0.04 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True"
89.03858	897130	"Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.03382	936743	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
95.08553	1214775	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.1012	738796	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
104.06206	1560146	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
106.02876	3721691	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
113.03852	3197673	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.03384	6353765	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
115.05422	4144096	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06202	2039473	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
120.09335	386268	"Theoretical m/z 120.093701, Mass diff 0 (0 ppm), Formula C4H11FN3"
122.06001	662275	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
122.10898	765456	"Theoretical m/z 122.109351, Mass diff 0 (0 ppm), Formula C4H13FN3"
122.99956	5191512	"Theoretical m/z 122.999605, Mass diff 0 (0.36 ppm), SMILES C=1C=C(C=C(C=1)Cl)C, Annotation [C7H7Cl-3H]+, Rule of HR True"
123.99477	998405	"Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
124.9966	1806801	"Theoretical m/z 124.996959, Mass diff 0 (0 ppm), Formula C4H4ClF2"
127.05422	1347870	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.062	2388182	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06981	1236987	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07761	969112	"Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3"
131.08553	435741	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.04431	1548395	"Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
134.02362	6956070	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
135.02682	549134
135.0805	554868	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.00746	3343267	"Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3"
137.01064	442518
138.00442	1043980
139.03096	499155	"Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
140.04939	387672	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.0699	408175	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.04141	1453788	"Theoretical m/z 142.041665, Mass diff 0 (0 ppm), Formula C5H5FN3O"
146.07266	410766	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
146.99956	548044	"Theoretical m/z 146.999602, Mass diff 0 (0.29 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-5H]+, Rule of HR True"
147.06561	617185
148.0074	2567959	"Theoretical m/z 148.007427, Mass diff 0 (0.19 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-4H]+, Rule of HR False"
149.01534	16674999	"Theoretical m/z 149.015252, Mass diff 0 (0.59 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
150.01051	38160012	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
151.01256	6002939
152.00752	11879960	"Theoretical m/z 152.007858, Mass diff 0 (0 ppm), Formula C5H5ClF2N"
152.01564	404650
153.0108	1365042
155.0601	546540	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
157.02841	2062293	"Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
160.05048	1423102	"Theoretical m/z 160.052429, Mass diff 0.001 (0 ppm), Formula C10H8O2"
162.01048	3318275	"Theoretical m/z 162.010507, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-3H]+, Rule of HR True"
162.02309	434160	"Theoretical m/z 162.023428, Mass diff 0 (0 ppm), Formula C5H6ClFN3"
163.0309	2921033	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
164.02611	6301882	"Theoretical m/z 164.026157, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-H]+, Rule of HR True"
165.03401	7425025	"Theoretical m/z 165.033982, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN]+, Rule of HR False"
166.02318	2415794	"Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N"
166.03754	593597
167.03108	2200038
168.02107	507028
175.02397	1700860	"Theoretical m/z 175.023947, Mass diff 0 (0.13 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-2H]+, Rule of HR False"
176.00235	8018320	"Theoretical m/z 176.002352, Mass diff 0 (0.01 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-6H]+, Rule of HR False"
177.01019	6234392	"Theoretical m/z 177.010177, Mass diff 0 (0.08 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-5H]+, Rule of HR True"
177.99936	3830269	"Theoretical m/z 177.999499, Mass diff 0 (0 ppm), Formula C2H4ClF3N3O"
178.02928	429869	"Theoretical m/z 178.026609, Mass diff -0.003 (0 ppm), Formula C9H6O4"
179.00716	1397919
179.02582	3824822	"Theoretical m/z 179.025827, Mass diff 0 (0.04 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-3H]+, Rule of HR True"
180.0211	1464808	"Theoretical m/z 180.021076, Mass diff 0 (0.13 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(O))Cl, Annotation [C9H8ClNO-H]+, Rule of HR True"
181.02284	598797
185.07088	1149448	"Theoretical m/z 185.071488, Mass diff 0 (0 ppm), Formula C11H9N2O"
188.03177	949468	"Theoretical m/z 188.032088, Mass diff 0 (0 ppm), Formula C7H8O6"
189.0213	3160180	"Theoretical m/z 189.018784, Mass diff -0.003 (0 ppm), Formula C10H5O4"
190.04738	6207542	"Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
191.01846	1926241
191.03699	572171	"Theoretical m/z 191.034434, Mass diff -0.003 (0 ppm), Formula C10H7O4"
192.02101	2847916	"Theoretical m/z 192.021066, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-3H]+, Rule of HR True"
193.02902	1624225	"Theoretical m/z 193.028891, Mass diff 0 (0.67 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-2H]+, Rule of HR False"
194.03671	1325734	"Theoretical m/z 194.036716, Mass diff 0 (0.03 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-H]+, Rule of HR True"
195.02081	1074764	"Theoretical m/z 195.02074, Mass diff 0 (0.36 ppm), SMILES O=C(O)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H9ClO2-H]+, Rule of HR True"
203.01883	36459584	"Theoretical m/z 203.018866, Mass diff 0 (0.18 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
204.0221	6095560
205.01642	2622322
206.0004	1884560	"Theoretical m/z 206.000329, Mass diff 0 (0.34 ppm), SMILES O=C(O)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C10H8ClNO2-3H]+, Rule of HR True"
207.02081	7563582	"Theoretical m/z 207.02073, Mass diff 0 (0.38 ppm), SMILES O=C(OC)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C11H11ClO2-3H]+, Rule of HR True"
208.02388	1057081
209.01781	2273758	"Theoretical m/z 209.018089, Mass diff 0 (0 ppm), Formula C8H8ClF2O2"
216.99251	839824	"Theoretical m/z 216.99251, Mass diff 0 (0 ppm), SMILES O=CC2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO2-6H]+, Rule of HR False"
218.04245	27265702	"Theoretical m/z 218.042337, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
219.03204	9909647	"Theoretical m/z 219.029348, Mass diff -0.003 (0 ppm), Formula C11H7O5"
220.03467	1044615
221.0291	3906336	"Theoretical m/z 221.029435, Mass diff 0 (1.52 ppm), SMILES O=C(O)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO3]+, Rule of HR False"
221.04759	1588212	"Theoretical m/z 221.048166, Mass diff 0 (0 ppm), Formula C11H10ClN2O"
222.03171	3975402	"Theoretical m/z 222.031635, Mass diff 0 (0.34 ppm), SMILES O=C(OC)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C11H10ClNO2-H]+, Rule of HR True"
223.01553	2001374	"Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C2(O)(CC=1C=CC(=CC=1C2)Cl), Annotation [C11H11ClO3-3H]+, Rule of HR True"
224.02862	1370069	"Theoretical m/z 224.028988, Mass diff 0 (0 ppm), Formula C8H9ClF2NO2"
230.99562	1142842	"Theoretical m/z 230.99613, Mass diff 0 (0 ppm), Formula C11H4ClN2O2"
232.00351	13046395	"Theoretical m/z 232.003414, Mass diff 0 (0.41 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2))Cl, Annotation [C11H9ClN2O2-4H]+, Rule of HR False"
233.00546	2611990
234.00055	3984319	"Theoretical m/z 234.001417, Mass diff 0 (0 ppm), Formula C8H3F3NO4"
235.04509	9967069	"Theoretical m/z 235.045075, Mass diff 0 (0.06 ppm), SMILES O=C(OC)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C9H8F3NO3]+, Rule of HR False"
236.04768	1775063
237.04246	755503
238.02618	751260	"Theoretical m/z 238.026554, Mass diff 0 (1.57 ppm), SMILES O=C(OC)C2(O)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO3-H]+, Rule of HR True"
245.05328	1847239
248.0109	1674337	"Theoretical m/z 248.011446, Mass diff 0 (0 ppm), Formula C12H7ClNO3"
248.98862	383979	"Theoretical m/z 248.988994, Mass diff 0 (0 ppm), Formula C5H5ClF3N2O4"
250.02661	655709	"Theoretical m/z 250.026544, Mass diff 0 (0.26 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-3H]+, Rule of HR True"
252.04179	430593	"Theoretical m/z 252.042194, Mass diff 0 (1.6 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-H]+, Rule of HR True"
259.99835	943565	"Theoretical m/z 259.998333, Mass diff 0 (0.06 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-4H]+, Rule of HR False"
261.04822	1063463	"Theoretical m/z 261.048145, Mass diff 0 (0.29 ppm), SMILES O=CN(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O3-H]+, Rule of HR True"
261.99545	611612	"Theoretical m/z 261.996332, Mass diff 0 (0 ppm), Formula C9H3F3NO5"
262.03207	396742	"Theoretical m/z 262.032184, Mass diff 0 (0.44 ppm), SMILES O=CN(C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H8F3NO4-H]+, Rule of HR True"
263.02188	2271992	"Theoretical m/z 263.021808, Mass diff 0 (0.27 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-H]+, Rule of HR True"
264.02966	15966383	"Theoretical m/z 264.029608, Mass diff 0 (0.2 ppm), SMILES O=C(OC)C23(OCNN=C3(C=1C=CC(=CC=1C2)Cl)), Annotation [C12H11ClN2O3-2H]+, Rule of HR False"
265.01987	714166	"Theoretical m/z 265.020294, Mass diff 0 (0 ppm), Formula C6H9ClF3N2O4"
265.03754	3392924
266.0267	4981454	"Theoretical m/z 266.027632, Mass diff 0 (0 ppm), Formula C9H7F3NO5"
266.99908	783587	"Theoretical m/z 266.999559, Mass diff 0 (0 ppm), Formula C5H7ClF3N2O5"
278.06351	779103	"Theoretical m/z 278.064017, Mass diff 0 (0 ppm), Formula C11H11F3NO4"
279.05914	1286307	"Theoretical m/z 279.058729, Mass diff 0 (1.47 ppm), SMILES O=C(OC)N(C(=O)N)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O4+H]+, Rule of HR True"
289.04303	4372278	"Theoretical m/z 289.043084, Mass diff 0 (0.19 ppm), SMILES O=C(OC)N(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C11H11F3N2O4-3H]+, Rule of HR True"
290.04575	493354
321.0693	4941843	"Theoretical m/z 321.069831, Mass diff 0 (0 ppm), Formula C12H12F3N2O5"
322.07318	588946
357.04806	474871	"Theoretical m/z 357.048702, Mass diff 0 (0 ppm), Formula C18H8F3N2O3"
366.03793	3767676	"Theoretical m/z 366.038054, Mass diff 0 (0 ppm), Formula C16H13ClNO7"
367.04187	717367
368.03458	1121896
424.04294	459488	"Theoretical m/z 424.043282, Mass diff 0 (0 ppm), Formula C22H9F3NO5"
468.05713	2012242	"Theoretical m/z 468.056873, Mass diff 0 (0.55 ppm), SMILES O=C(OC)C23(OCN(N=C3(C=1C=CC(=CC=1C2)Cl))C(=O)NC4=CC=C(OC(F)(F)F)C=C4), Annotation [C20H15ClF3N3O5-H]+, Rule of HR True"
469.06088	421565
470.05493	611706	"Theoretical m/z 470.055516, Mass diff 0 (0 ppm), Formula C22H14ClFN3O6"
499.07523	4223521
500.07913	956473
501.0719	1360289
527.06891	2237542	"Theoretical m/z 527.070179, Mass diff 0.001 (2.41 ppm), SMILES O=C(OC)N(C(=O)N2N=CC=1C=CC(=CC=1CC(OC2)C(=O)OC)Cl)C3=CC=C(OC(F)(F)F)C=C3, Annotation [C22H18ClF3N3O7-H]+, Rule of HR True"
528.07196	522505
529.06592	697506

NAME: Iprovalicarb isomer 1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2168.3
PRECURSORMZ: 320.98038
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H28N2O3
INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
INCHI: 
SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 34
72.08074	14519205	"Theoretical m/z 72.080772, Mass diff 0 (-0.45 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
73.08411	697146
77.03855	1837176	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04641	742947	"Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05423	695481	"Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
91.05422	14242220	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05756	1252655
93.06991	2146614	"Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
98.06003	28330892	"Theoretical m/z 98.060037, Mass diff 0 (0.07 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True"
99.06335	1647170
102.04642	772286	"Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
103.0542	1188774	"Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
104.06201	1082611	"Theoretical m/z 104.062048, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
105.06988	815744	"Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
114.12777	1750228	"Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N"
115.05428	5741236	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
115.08665	743835	"Theoretical m/z 115.086589, Mass diff 0 (0.53 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True"
116.07058	63979284	"Theoretical m/z 116.070606, Mass diff 0 (0.22 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True"
117.06981	14891238	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.06505	5768904
119.08548	32577108	"Theoretical m/z 119.085529, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True"
120.08071	8414821	"Theoretical m/z 120.080776, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True"
133.08855	778963	"Theoretical m/z 133.088599, Mass diff 0 (0.37 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
134.09634	64237244	"Theoretical m/z 134.096424, Mass diff 0 (0.62 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
135.09962	6608832
143.08147	1694330	"Theoretical m/z 143.081501, Mass diff 0 (0.21 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True"
144.06549	743789	"Theoretical m/z 144.065525, Mass diff 0 (0.24 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True"
146.05998	3150845	"Theoretical m/z 146.060037, Mass diff 0 (0.39 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
158.11757	6384783	"Theoretical m/z 158.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
159.12086	866015
160.07564	925321	"Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
174.09135	1944117	"Theoretical m/z 174.091333, Mass diff 0 (0.1 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
202.12257	1851965	"Theoretical m/z 202.122644, Mass diff 0 (0.37 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"
217.14609	684693

NAME: Ametryn
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1892
PRECURSORMZ: 227.1199
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H17N5S
INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
INCHI: 
SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 65
68.02433	9808235	"Theoretical m/z 68.024322, Mass diff 0 (0.12 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
69.0447	4078254	"Theoretical m/z 69.044725, Mass diff 0 (0.36 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
71.06036	3759593	"Theoretical m/z 71.060375, Mass diff 0 (0.21 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
74.00588	3833089	"Theoretical m/z 74.005893, Mass diff 0 (0.18 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
84.9855	5145961	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
85.10119	1885945	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
93.01962	2618563	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
94.04	6076424	"Theoretical m/z 94.039969, Mass diff 0 (0.32 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-5H]+, Rule of HR True"
95.03523	1799436	"Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4"
95.08554	1709399	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.05562	9752288	"Theoretical m/z 96.05562, Mass diff 0 (0 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
97.07609	2119226	"Theoretical m/z 97.076021, Mass diff 0 (0.72 ppm), SMILES N(=CNC(C)C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
97.1012	1281999	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
98.53622	6570441
99.00115	3492720	"Theoretical m/z 99.001146, Mass diff 0 (0.04 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
100.00895	2233796
102.01203	1403994	"Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
110.0713	3731134	"Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
111.05395	9167422
112.06174	1730160	"Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5"
116.0277	2250302	"Theoretical m/z 116.027691, Mass diff 0 (0.08 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
117.04807	6287110	"Theoretical m/z 117.048092, Mass diff 0 (0.18 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-H]+, Rule of HR True"
122.07124	10020911	"Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3"
123.06644	3065939	"Theoretical m/z 123.066524, Mass diff 0 (0.68 ppm), SMILES N1=CN=C(N=C1)NCC, Annotation [C5H8N4-H]+, Rule of HR True"
127.00727	2391524	"Theoretical m/z 127.007293, Mass diff 0 (0.18 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
128.02766	4312759	"Theoretical m/z 128.027693, Mass diff 0 (0.26 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
136.08691	1872683	"Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3"
137.08215	2509885	"Theoretical m/z 137.082172, Mass diff 0 (0.16 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True"
138.07742	7687838	"Theoretical m/z 138.077427, Mass diff 0 (0.05 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
139.08522	3917580
140.09297	1770742	"Theoretical m/z 140.093077, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True"
141.02287	1683334	"Theoretical m/z 141.022937, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
142.04338	6155572	"Theoretical m/z 142.043344, Mass diff 0 (0.25 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-3H]+, Rule of HR True"
144.05907	1841127	"Theoretical m/z 144.058994, Mass diff 0 (0.53 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
152.02768	2076616	"Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S"
152.09306	8828590	"Theoretical m/z 152.093067, Mass diff 0 (0.04 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
153.02289	1943011	"Theoretical m/z 153.022943, Mass diff 0 (0.35 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-3H]+, Rule of HR True"
153.1134	1270656	"Theoretical m/z 153.113473, Mass diff 0 (0.48 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-3H]+, Rule of HR True"
155.03853	17006082	"Theoretical m/z 155.038593, Mass diff 0 (0.41 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True"
156.03374	6285249	"Theoretical m/z 156.033847, Mass diff 0 (0.69 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
157.04167	6153612
166.10879	2167673	"Theoretical m/z 166.108722, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5-H]+, Rule of HR True"
168.088	1748061	"Theoretical m/z 168.084695, Mass diff -0.004 (0 ppm), Formula C9H14NS"
169.05429	7990112	"Theoretical m/z 169.054248, Mass diff 0 (0.25 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True"
170.04948	50233000	"Theoretical m/z 170.049488, Mass diff 0 (0.05 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
171.06981	10662595	"Theoretical m/z 171.069899, Mass diff 0 (0.52 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True"
172.04526	2664676
181.13219	2167730
182.04959	1668567	"Theoretical m/z 182.049493, Mass diff 0 (0.53 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
184.06522	25295068	"Theoretical m/z 184.065143, Mass diff 0 (0.42 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True"
185.07297	40896188
186.07631	4035499
187.06874	1815347
194.14006	2668936	"Theoretical m/z 194.140571, Mass diff 0 (0 ppm), Formula C9H16N5"
196.06517	1701454	"Theoretical m/z 196.065133, Mass diff 0 (0.19 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True"
199.08858	3224344
210.08073	2327735	"Theoretical m/z 210.081341, Mass diff 0 (0 ppm), Formula C8H12N5S"
212.09642	86638008	"Theoretical m/z 212.096439, Mass diff 0 (0.09 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-H]+, Rule of HR True"
213.09966	7856254
214.09215	4013275
224.15065	1275124
226.11214	9716749	"Theoretical m/z 226.112642, Mass diff 0 (0 ppm), Formula C9H16N5S"
227.11986	118700784	"Theoretical m/z 227.11992, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S]+, Rule of HR False"
228.12334	13148933
229.11568	5594496

NAME: Azoxystrobin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3076.1
PRECURSORMZ: 403.11612
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C22H17N3O5
INCHIKEY: WFDXOXNFNRHQEC-GHRIWEEISA-N
INCHI: 
SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 59
75.02294	2466661	"Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03854	2049972	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
83.08547	1249187	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
89.03854	2287948	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.0464	924740	"Theoretical m/z 90.046401, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
95.0855	1271423	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
102.03373	1162158	"Theoretical m/z 102.033825, Mass diff 0 (0.93 ppm), SMILES N#CC=1C=CC=CC=1, Annotation [C7H5N-H]+, Rule of HR True"
103.05418	1010422	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06196	932925	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06987	978842	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
114.03381	1308682	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
115.0542	907024	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04939	1027203	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
128.04935	1014312	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
129.04462	2786119	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
130.03984	2875410
133.02832	2291071	"Theoretical m/z 133.028954, Mass diff 0 (0 ppm), Formula C8H5O2"
133.10109	2413037	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
144.04436	1735877	"Theoretical m/z 144.044391, Mass diff 0 (0.22 ppm), SMILES N#CC1=CC=CC=C1(OC=C), Annotation [C9H7NO-H]+, Rule of HR True"
145.02834	2750068	"Theoretical m/z 145.028954, Mass diff 0 (0 ppm), Formula C9H5O2"
147.04398	1037474	"Theoretical m/z 147.044061, Mass diff 0 (0.55 ppm), SMILES OC1=CC=CC=C1(C=COC), Annotation [C9H10O2-3H]+, Rule of HR True"
147.11668	1044047	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
156.04422	1568908	"Theoretical m/z 156.044397, Mass diff 0 (1.13 ppm), SMILES N#CC1=CC=CC=C1(OC=CC), Annotation [C10H9NO-3H]+, Rule of HR True"
171.05507	900727	"Theoretical m/z 171.055286, Mass diff 0 (1.26 ppm), SMILES N2=CN=C(OC=1C=CC=CC=1)C=C2, Annotation [C10H8N2O-H]+, Rule of HR True"
172.03918	7931940	"Theoretical m/z 172.039306, Mass diff 0 (0.73 ppm), SMILES N=COC1=CC=CC=C1(C=COC), Annotation [C10H11NO2-5H]+, Rule of HR True"
173.04269	970708
176.04671	1090601	"Theoretical m/z 176.04679, Mass diff 0 (0.45 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC=1, Annotation [C10H10O3-2H]+, Rule of HR False"
187.05011	1025108	"Theoretical m/z 187.050205, Mass diff 0 (0.51 ppm), SMILES OC=2N=CN=C(OC=1C=CC=CC=1)C=2, Annotation [C10H8N2O2-H]+, Rule of HR True"
191.07014	4876508	"Theoretical m/z 191.07027, Mass diff 0 (0.68 ppm), SMILES O=C(OC)C(=COC)C=1C=CC=CC=1, Annotation [C11H12O3-H]+, Rule of HR True"
195.05528	904446	"Theoretical m/z 195.055838, Mass diff 0 (0 ppm), Formula C12H7N2O"
200.03412	1194517	"Theoretical m/z 200.034225, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-5H]+, Rule of HR True"
201.04196	973990	"Theoretical m/z 201.04205, Mass diff 0 (0.45 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-4H]+, Rule of HR False"
210.04224	1336629	"Theoretical m/z 210.040247, Mass diff -0.003 (0 ppm), Formula C9H8NO5"
216.06543	1954735	"Theoretical m/z 216.065515, Mass diff 0 (0.39 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC(=N)C), Annotation [C12H13NO3-3H]+, Rule of HR True"
229.06074	3743143	"Theoretical m/z 229.060769, Mass diff 0 (0.13 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=NC=N), Annotation [C12H12N2O3-3H]+, Rule of HR True"
253.06059	3674686	"Theoretical m/z 253.060754, Mass diff 0 (0.65 ppm), SMILES O=CC(=COC)C2=CC=CC=C2(OC1=NC=NC=C1), Annotation [C14H12N2O3-3H]+, Rule of HR True"
272.0817	890855
273.06576	2007506	"Theoretical m/z 273.065856, Mass diff 0 (0.35 ppm), SMILES N#CC2=CC=CC=C2(OC(N=C)=CCOC=1C=CC=CC=1), Annotation [C17H14N2O2-5H]+, Rule of HR True"
288.07666	1016603	"Theoretical m/z 288.07674, Mass diff 0 (0.28 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC=1C=CC=CC=1)C=2), Annotation [C17H11N3O2-H]+, Rule of HR True"
300.07663	7335414	"Theoretical m/z 300.076745, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C)C=2), Annotation [C18H13N3O2-3H]+, Rule of HR True"
301.0853	4271009
312.07681	1148153	"Theoretical m/z 312.076745, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-3H]+, Rule of HR True"
314.0921	2453426	"Theoretical m/z 314.092395, Mass diff 0 (0.94 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-H]+, Rule of HR True"
328.07147	7575222	"Theoretical m/z 328.071679, Mass diff 0 (0.64 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC=O)C=2), Annotation [C19H13N3O3-3H]+, Rule of HR True"
329.07947	4181228
330.08286	3101242
340.07129	858711	"Theoretical m/z 340.071679, Mass diff 0 (1.15 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=C)C=O)C=2), Annotation [C20H13N3O3-3H]+, Rule of HR True"
344.1029	82633208	"Theoretical m/z 344.102955, Mass diff 0 (0.16 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=COC))C=2), Annotation [C20H15N3O3-H]+, Rule of HR True"
345.10632	24169088
346.10928	3387674
356.06644	1764249	"Theoretical m/z 356.066583, Mass diff 0 (0.4 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=CO)C=2), Annotation [C20H13N3O4-3H]+, Rule of HR True"
359.09009	1066460	"Theoretical m/z 359.090064, Mass diff 0 (0.07 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-2H]+, Rule of HR False"
360.09766	10727462	"Theoretical m/z 360.097889, Mass diff 0 (0.63 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-H]+, Rule of HR True"
361.10132	2342812
372.09781	9837391	"Theoretical m/z 372.097889, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=COC)C=2), Annotation [C21H15N3O4-H]+, Rule of HR True"
373.10117	2189120
388.09259	21474178	"Theoretical m/z 388.092792, Mass diff 0 (0.52 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)O)C=2), Annotation [C21H15N3O5-H]+, Rule of HR True"
389.0961	4750262
403.11612	1865863	"Theoretical m/z 403.116273, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)OC)C=2), Annotation [C22H17N3O5]+, Rule of HR False"

NAME: Benalaxyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2388.6
PRECURSORMZ: 325.16748
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H23NO3
INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 33
77.0386	4873046	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05426	6871117	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
91.05426	53594916	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05759	4553482
103.05426	2745110	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06994	7109329	"Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
117.05731	13558197	"Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.0651	8048281	"Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
120.08077	2906964	"Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
121.10119	7816492	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
132.08078	14732305	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08859	6282428	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
146.09651	11727684	"Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
147.10436	8219070	"Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False"
148.11203	242091696	"Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
149.11537	26461248
162.12775	5650417	"Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
174.09148	12331762	"Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
176.10707	61905332	"Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True"
177.11034	7250766
202.08633	12635361	"Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True"
204.10211	29720764	"Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True"
205.10539	3782631
206.11768	51674160	"Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
207.12549	27718816	"Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False"
208.12889	3976375
234.11256	24516968	"Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True"
235.11583	3156373
239.13057	2606493
266.15402	25079834	"Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True"
267.15729	5023788
293.14099	8124682
325.16748	2926786	"Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"

NAME: Benzoximate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1925.6
PRECURSORMZ: 344.98682
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H18ClNO5
INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N
INCHI: 
SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 35
75.0229	105276	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03854	115672	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
112.97878	243911	"Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
115.03894	86385	"Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3"
125.98657	190933
126.06742	185089	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
126.98189	107607	"Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4"
127.98357	108224
140.97365	843914	"Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2"
142.00543	145901	"Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
142.97075	359197	"Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl"
143.00711	114246
143.08543	133841	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
149.02327	106995	"Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
154.00532	92075	"Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO"
154.98924	199219	"Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True"
155.06024	224072	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
155.99707	227109	"Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False"
156.98637	84265	"Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl"
169.00502	198272	"Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2"
170.00023	296423	"Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2"
179.00096	473982	"Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5"
183.99214	2800772	"Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O"
184.99551	323424
185.98914	841734
194.99594	192031
196.98486	184802	"Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4"
197.02367	117201	"Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False"
197.99528	174846	"Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3"
199.01553	8251376	"Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True"
200.01884	840337
201.01256	2591049	"Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"
202.01592	292766
213.01862	160831	"Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False"
291.12601	97188	"Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"

NAME: Boscalid
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2830.2
PRECURSORMZ: 342.03207
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12Cl2N2O
INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 46
76.01814	10582415	"Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True"
84.98389	1935522	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
87.02291	1737018	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
94.02873	7383369	"Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
95.08548	1824911	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
111.11678	1579215
111.99476	41749140	"Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True"
112.99812	5925957
113.99184	16379348
114.04636	1426646
115.05416	1645781	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
130.00532	1967671	"Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
138.04636	2105353
139.05418	12504047	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.98964	132083136	"Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True"
140.04935	7393068	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
140.99293	8896231
141.98671	40299688
142.99008	1800805
150.04628	1338520
152.06192	1795807
164.04933	1773901	"Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N"
166.06508	15334133	"Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True"
167.07283	19326010
168.07613	2184450
201.03388	4933660	"Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False"
202.0417	3153368	"Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True"
203.03085	2278382
204.03365	14039655	"Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N"
205.0369	1603450
206.03064	4100392
230.03665	10106663	"Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True"
231.03989	1716098
232.03372	2693833
271.08636	2378171	"Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True"
305.04742	1524045	"Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O"
307.06305	18464352	"Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
308.06641	3455549
309.06009	5247268
325.02911	5033886	"Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2"
327.02606	2646276
342.03207	60513996	"Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"
343.03546	12110831
344.02899	39416760
345.03244	6461329
346.02585	4806558

NAME: Butafenacil
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2741.7
PRECURSORMZ: 474.08041
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H18ClF3N2O6
INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
82.02869	5575546	"Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True"
123.99475	22355568	"Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.99178	7112878	"Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N"
179.98451	107604368	"Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True"
180.98781	9480369
181.98148	34751428	"Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2"
182.98496	3204502
196.98735	4067410	"Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False"
331.00891	290431168	"Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"
332.0123	40438952
333.00571	93260048
334.00922	12213344

NAME: Carbetamide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2009.3
PRECURSORMZ: 236.11537
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16N2O3
INCHIKEY: AMRQXHFXNZFDCH-UHFFFAOYSA-N
INCHI: 
SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 16
71.08548	423636	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
72.08071	1121773	"Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
74.05999	560945	"Theoretical m/z 74.060041, Mass diff 0 (0.69 ppm), SMILES O=CNCC, Annotation [C3H7NO+H]+, Rule of HR True"
77.03852	1769406	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
91.04163	4604632	"Theoretical m/z 91.041647, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
92.04943	3792902	"Theoretical m/z 92.049472, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
93.05727	10387390	"Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
94.06061	726705
106.06508	1088479	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
119.03651	36487572
120.04418	8339605	"Theoretical m/z 120.044391, Mass diff 0 (1.76 ppm), SMILES O=CNC1=CC=CC=C1, Annotation [C7H7NO-H]+, Rule of HR True"
121.06462	1033952	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
132.04425	397155	"Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
137.04704	503329
165.07835	913559	"Theoretical m/z 165.078431, Mass diff 0 (0.49 ppm), SMILES O=C(OCC)NC1=CC=CC=C1, Annotation [C9H11NO2]+, Rule of HR False"
236.11537	863660	"Theoretical m/z 236.11554, Mass diff 0 (0.72 ppm), SMILES O=C(OC(C(=O)NCC)C)NC1=CC=CC=C1, Annotation [C12H16N2O3]+, Rule of HR False"

NAME: Carfentrazone-ethyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2335.6
PRECURSORMZ: 411.03686
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H14Cl2F3N3O3
INCHIKEY: MLKCGVHIFJBRCD-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 83
92.03083	2989349	"Theoretical m/z 92.030633, Mass diff 0 (2.14 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
100.0184	2880284
107.0294	7356293	"Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F"
108.02464	2271625
114.03411	2044626	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
120.03726	4677524	"Theoretical m/z 120.036783, Mass diff 0 (3.98 ppm), SMILES FC(F)NC(=NN)C, Annotation [C3H7F2N3-3H]+, Rule of HR True"
121.03249	2838956
132.02472	6766765	"Theoretical m/z 132.024952, Mass diff 0 (0 ppm), Formula C8H3FN"
133.0325	5751414	"Theoretical m/z 133.030097, Mass diff -0.003 (0 ppm), Formula C5H6FO3"
134.04034	20300992	"Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
135.0437	3240649
140.99048	5464409	"Theoretical m/z 140.990182, Mass diff 0 (2.11 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
141.98579	2634195	"Theoretical m/z 141.985437, Mass diff 0 (2.49 ppm), SMILES FC=1C=C(C=CC=1(N))Cl, Annotation [C6H5ClFN-3H]+, Rule of HR True"
143.00621	4396816	"Theoretical m/z 143.005832, Mass diff 0 (2.64 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-H]+, Rule of HR True"
146.05295	1797738	"Theoretical m/z 146.052979, Mass diff -0.001 (0 ppm), Formula C5H6F2N3"
148.03087	3884962
149.0031	2127424	"Theoretical m/z 149.003883, Mass diff 0 (0 ppm), Formula C8H2FO2"
150.03536	2391859	"Theoretical m/z 150.035517, Mass diff 0 (0 ppm), Formula C8H5FNO"
151.01921	1999321	"Theoretical m/z 151.019533, Mass diff 0 (0 ppm), Formula C8H4FO2"
153.9984	2180890	"Theoretical m/z 153.998356, Mass diff -0.001 (0 ppm), Formula C3H3ClF2N3"
156.00136	3683077	"Theoretical m/z 156.001077, Mass diff 0 (1.81 ppm), SMILES FC=1C=C(C(=CC=1(N))C)Cl, Annotation [C7H7ClFN-3H]+, Rule of HR True"
157.99846	2304854	"Theoretical m/z 157.999051, Mass diff 0 (0 ppm), Formula C7N3O2"
168.00153	11854331	"Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
169.00922	7277784	"Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
169.9985	5966918	"Theoretical m/z 169.999051, Mass diff 0 (0 ppm), Formula C8N3O2"
171.00629	4450250	"Theoretical m/z 171.005774, Mass diff -0.001 (0 ppm), Formula C8H2F3O"
183.99648	2842007	"Theoretical m/z 183.995996, Mass diff 0 (2.63 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
186.0121	2117884	"Theoretical m/z 186.011646, Mass diff 0 (2.44 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
194.9886	1847610	"Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
195.99648	2907305	"Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
197.00421	3954684	"Theoretical m/z 197.004857, Mass diff 0 (0 ppm), Formula C6H8Cl2FN2"
211.00743	1882578	"Theoretical m/z 211.006891, Mass diff 0.001 (2.56 ppm), SMILES O=CN(N=CC)C=1C=CC(=CC=1(F))Cl, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
220.99178	1833613
222.98349	2975696	"Theoretical m/z 222.984121, Mass diff 0 (0 ppm), Formula C7H6Cl2FN2O"
233.0163	1853116	"Theoretical m/z 233.016946, Mass diff 0 (0 ppm), Formula C13H7ClFO"
234.02422	2180042	"Theoretical m/z 234.024571, Mass diff 0 (0 ppm), Formula C8H7ClF2N3O"
240.03397	7686234	"Theoretical m/z 240.033451, Mass diff 0.001 (2.16 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)C)C, Annotation [C10H9ClFN3O-H]+, Rule of HR True"
240.99802	6146740	"Theoretical m/z 240.998709, Mass diff 0 (0 ppm), Formula C12H8Cl2F"
242.03098	3447396	"Theoretical m/z 242.031486, Mass diff 0 (0 ppm), Formula C9H12Cl2F2N"
242.99516	2353624
252.03424	2224340	"Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
254.04965	4296016
262.01852	5180725	"Theoretical m/z 262.019616, Mass diff 0.001 (4.18 ppm), SMILES FC=1C=C(C(=CC=1(N))CC(COCC)Cl)Cl, Annotation [C11H14Cl2FNO-3H]+, Rule of HR True"
268.99286	3077011	"Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
272.04721	4687647	"Theoretical m/z 272.04842, Mass diff 0.001 (4.45 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)CCC(=O)OCC, Annotation [C12H13ClFNO3-H]+, Rule of HR True"
280.02911	3772010	"Theoretical m/z 280.030195, Mass diff 0.001 (3.88 ppm), SMILES O=C(OCC)C(CC1=CC(N)=C(F)C=C1Cl)Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
282.0253	2701175
284.04031	2546471
288.01071	2058602	"Theoretical m/z 288.01012, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
290.03091	53820300	"Theoretical m/z 290.030262, Mass diff 0.001 (2.24 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
291.03452	5961073
292.02795	19981580
293.03131	2331669
302.03116	7990076	"Theoretical m/z 302.030237, Mass diff 0.001 (3.06 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
303.03906	9509821	"Theoretical m/z 303.038062, Mass diff 0.001 (3.29 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
304.04721	7238344
305.03616	3531345	"Theoretical m/z 305.032295, Mass diff -0.004 (0 ppm), Formula C11H14Cl2F3O2"
306.04404	2830982
310.01971	97518968	"Theoretical m/z 310.020173, Mass diff 0 (0 ppm), Formula C15H11Cl2FNO"
311.0231	13170702
312.05963	172367152	"Theoretical m/z 312.060288, Mass diff 0 (0 ppm), Formula C15H13ClF2NO2"
313.0632	23141854
314.06525	2795640
330.02597	86525896	"Theoretical m/z 330.025171, Mass diff 0.001 (2.42 ppm), SMILES O=CCCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O2-3H]+, Rule of HR True"
331.02948	11676124
332.02289	26262102
333.0264	3721159
340.09131	77820152	"Theoretical m/z 340.090356, Mass diff 0.001 (2.8 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-3H]+, Rule of HR True"
341.09482	12365507
342.1069	2955619	"Theoretical m/z 342.106006, Mass diff 0.001 (2.61 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-H]+, Rule of HR True"
345.99649	7844934	"Theoretical m/z 345.99563, Mass diff 0.001 (2.49 ppm), SMILES O=CC(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
348.03662	17396120	"Theoretical m/z 348.035724, Mass diff 0.001 (2.57 ppm), SMILES O=C(O)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O3-H]+, Rule of HR True"
349.03992	2433583
350.03354	4801747
366.00275	3137490	"Theoretical m/z 366.00185, Mass diff 0.001 (2.46 ppm), SMILES O=CC(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H10Cl2F3N3O2-H]+, Rule of HR True"
368	1942974
375.06021	12855928
376.06799	34141896	"Theoretical m/z 376.067035, Mass diff 0.001 (2.54 ppm), SMILES O=C(OCC)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H15ClF3N3O3-H]+, Rule of HR True"
377.07153	9142426
378.06482	10322802
392.03836	2315317	"Theoretical m/z 392.037494, Mass diff 0.001 (2.21 ppm), SMILES O=C(OCC)C(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H15Cl2F2N3O3-H]+, Rule of HR True"
411.03686	7314684	"Theoretical m/z 411.035889, Mass diff 0.001 (2.36 ppm), SMILES O=C(OCC)C(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H14Cl2F3N3O3]+, Rule of HR False"
413.03375	4684688

NAME: Fenhexamid
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2416.6
PRECURSORMZ: 301.06299
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H17Cl2NO2
INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 47
67.05418	315712	"Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
69.06982	1262124	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
78.04639	365633	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05419	204412	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.01305	309238	"Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO"
81.06986	479257	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.08547	566239	"Theoretical m/z 83.085529, Mass diff 0 (0.71 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True"
84.98392	190844	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.9632	132537	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
95.0855	190292	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.10114	12747316	"Theoretical m/z 97.101177, Mass diff 0 (0.38 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
98.10448	973926
111.11678	283649	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
111.99484	169272	"Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
113.00259	953304	"Theoretical m/z 113.00274, Mass diff 0 (0 ppm), Formula C8HO"
114.01045	184618	"Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN"
114.05494	196644	"Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2"
114.06747	175104	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
114.99965	383057
115.05417	257880	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
131.08545	144666	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
140.99748	213133	"Theoretical m/z 140.997595, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO-2H]+, Rule of HR False"
143.01329	156905	"Theoretical m/z 143.013245, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO]+, Rule of HR False"
147.08028	133592	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
147.97139	486390	"Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
149.02322	131728
149.96851	347678
175.9664	820653	"Theoretical m/z 175.966449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO-H]+, Rule of HR True"
176.9742	9400059	"Theoretical m/z 176.974274, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO]+, Rule of HR False"
177.97751	1200199
178.97119	6204536	"Theoretical m/z 178.968853, Mass diff -0.003 (0 ppm), Formula C12Cl"
179.97453	464452
180.96822	983550
202.95342	140610
210.03159	138444	"Theoretical m/z 210.03164, Mass diff 0 (0.24 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C(C)C, Annotation [C10H12ClNO2-3H]+, Rule of HR True"
246.00815	240787	"Theoretical m/z 246.008304, Mass diff 0 (0.63 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C(C)C, Annotation [C10H11Cl2NO2-H]+, Rule of HR True"
248.00539	215701	"Theoretical m/z 248.00338, Mass diff -0.003 (0 ppm), Formula C13H8Cl2N"
265.08597	156099
266.09409	5561026	"Theoretical m/z 266.094226, Mass diff 0 (0.51 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C2(C)(CCCCC2), Annotation [C14H18ClNO2-H]+, Rule of HR True"
267.09729	854587
268.09103	1699304
269.09451	212357
301.06299	2102136	"Theoretical m/z 301.063081, Mass diff 0 (0.3 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C2(C)(CCCCC2), Annotation [C14H17Cl2NO2]+, Rule of HR False"
302.06625	296305
303.05997	1279968
305.0571	217502
337.25253	208277

NAME: Flutolanil
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2130
PRECURSORMZ: 323.11285
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H16F3NO2
INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
95.02916	5222054	"Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F"
125.01975	11195419	"Theoretical m/z 125.019739, Mass diff 0 (0.09 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True"
126.02751	4393175
145.02596	124939176	"Theoretical m/z 145.025959, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True"
146.02924	8807805
173.02095	416693760	"Theoretical m/z 173.020877, Mass diff 0 (0.42 ppm), SMILES O=CC1=CC=CC=C1C(F)(F)F, Annotation [C8H5F3O-H]+, Rule of HR True"
174.02414	35173332
261.05972	4891064
281.06586	119870648
282.06924	17782550
323.11285	45159680	"Theoretical m/z 323.112763, Mass diff 0 (0.27 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C(F)(F)F, Annotation [C17H16F3NO2]+, Rule of HR False"
324.11627	7379946

NAME: Furalaxyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2065
PRECURSORMZ: 301.13083
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO4
INCHIKEY: CIEXPHRYOLIQQD-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 41
67.0178	1723325	"Theoretical m/z 67.017841, Mass diff 0 (0.61 ppm), SMILES O1C=CC=C1, Annotation [C4H4O-H]+, Rule of HR True"
77.03854	5660114	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05421	4654814	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
91.05422	3324884	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
94.0288	2139984	"Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
95.01271	165888592	"Theoretical m/z 95.01276, Mass diff 0 (0.52 ppm), SMILES O=CC=1OC=CC=1, Annotation [C5H4O2-H]+, Rule of HR True"
95.04908	4034548	"Theoretical m/z 95.049141, Mass diff 0 (-0.64 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
96.01599	9070351
103.05417	4310052	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06986	4528006	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
115.05416	1748943	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.05722	8846179	"Theoretical m/z 117.057301, Mass diff 0 (0.69 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.065	1805347	"Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
120.0807	2435683	"Theoretical m/z 120.080776, Mass diff 0 (0.63 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
122.05994	1934632	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
128.06195	1886376	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
130.06508	4032748	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.07289	8212096	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
132.08067	12532967	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
146.09633	23110126	"Theoretical m/z 146.096429, Mass diff 0 (0.68 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
147.09969	2591270
152.0705	36897056	"Theoretical m/z 152.071154, Mass diff 0 (0 ppm), Formula C8H10NO2"
153.07381	3222850
180.06541	3339126	"Theoretical m/z 180.065515, Mass diff 0 (0.58 ppm), SMILES O=C(OC)C(NC(=O)C=CC=C)C, Annotation [C9H13NO3-3H]+, Rule of HR True"
186.09129	3785484	"Theoretical m/z 186.091333, Mass diff 0 (0.23 ppm), SMILES O=C(C=CC)NC1=C(C=CC=C1C)C, Annotation [C12H15NO-3H]+, Rule of HR True"
198.09126	2829065	"Theoretical m/z 198.091338, Mass diff 0 (0.39 ppm), SMILES O=C(C=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C13H17NO-5H]+, Rule of HR True"
206.11754	6172222	"Theoretical m/z 206.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
214.08615	8130932	"Theoretical m/z 214.086261, Mass diff 0 (0.52 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C=2OC=CC=2, Annotation [C13H13NO2-H]+, Rule of HR True"
215.09428	1803418
224.1069	6064689	"Theoretical m/z 224.106994, Mass diff 0 (0.42 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-5H]+, Rule of HR True"
225.11479	17137668	"Theoretical m/z 225.114819, Mass diff 0 (0.13 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-4H]+, Rule of HR False"
226.11801	3498700
240.10178	1803909	"Theoretical m/z 240.101913, Mass diff 0 (0.55 ppm), SMILES O=CC(N(C(=O)C=CC)C1=C(C=CC=C1C)C)C, Annotation [C15H19NO2-5H]+, Rule of HR True"
241.10977	3925816
242.11732	84687088	"Theoretical m/z 242.117557, Mass diff 0 (0.98 ppm), SMILES O=C(C=1OC=CC=1)N(C2=C(C=CC=C2C)C)CC, Annotation [C15H17NO2-H]+, Rule of HR True"
243.1208	13735895
269.10446	15409011
270.10803	2256730
272.12784	2147333	"Theoretical m/z 272.128126, Mass diff 0 (1.05 ppm), SMILES O=CC(N(C(=O)C=1OC=CC=1)C2=C(C=CC=C2C)C)C, Annotation [C16H17NO3+H]+, Rule of HR True"
283.12021	5795785
301.13083	3445092	"Theoretical m/z 301.13086, Mass diff 0 (0.1 ppm), SMILES O=C(OC)C(N(C(=O)C=1OC=CC=1)C=2C(=CC=CC=2C)C)C, Annotation [C17H19NO4]+, Rule of HR False"

NAME: Kresoxim-methyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2211.3
PRECURSORMZ: 283.116
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H19NO4
INCHIKEY: ZOTBXTZVPHCKPN-HTXNQAPBSA-N
INCHI: 
SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 29
77.03858	12785022	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04642	3571898	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05424	6095619	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
89.03858	39026684	"Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04644	10320717	"Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05424	19713578	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05759	2260997
103.05422	4084599	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06203	3519607	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06992	7965302	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04916	6797017	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.04175	7662310	"Theoretical m/z 115.042199, Mass diff 0 (0 ppm), Formula C8H5N"
116.04947	197376816	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.05718	36808380	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
118.06502	21245882	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.04909	6188069	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
130.06519	29361994	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.07294	95346096	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
132.08067	57074132	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08402	5461275
143.03659	4490311	"Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO"
146.06	15214867	"Theoretical m/z 146.060037, Mass diff 0 (0.25 ppm), SMILES N(OC)=CC1=CC=CC=C1C, Annotation [C9H11NO-3H]+, Rule of HR True"
162.09134	7388268	"Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
175.06282	3245104	"Theoretical m/z 175.062781, Mass diff 0 (0.22 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False"
194.0965	2935367	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
206.08124	54662560	"Theoretical m/z 206.081165, Mass diff 0 (0.36 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1C, Annotation [C11H13NO3-H]+, Rule of HR True"
207.08458	6008660
222.09142	2183536	"Theoretical m/z 222.091333, Mass diff 0 (0.39 ppm), SMILES N=CC1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C15H15NO-3H]+, Rule of HR True"
282.11252	9046595	"Theoretical m/z 282.112476, Mass diff 0 (0.16 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C17H17NO3-H]+, Rule of HR True"

NAME: Mepanipyrim
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2096.6
PRECURSORMZ: 223.10979
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H13N3
INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
INCHI: 
SMILES: CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 12
77.03848	5661710	"Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
91.04155	6049828	"Theoretical m/z 91.041647, Mass diff 0 (1.07 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
110.54695	6425300
181.07573	7246277	"Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
206.07114	8287378	"Theoretical m/z 206.071822, Mass diff 0 (0 ppm), Formula C13H8N3"
207.07892	50273088
208.08672	15847723	"Theoretical m/z 208.086918, Mass diff 0 (0.95 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC2=CC=CC=C2, Annotation [C13H11N3-H]+, Rule of HR True"
220.08693	22629468	"Theoretical m/z 220.087472, Mass diff 0 (0 ppm), Formula C14H10N3"
221.09474	75833680
222.10222	539633280	"Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
223.10979	114378392
224.11314	15935592

NAME: Mepronil
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2296.4
PRECURSORMZ: 269.14062
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H19NO2
INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
89.03848	7540917	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04636	5762414	"Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05412	137469840	"Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05744	10381746
118.06501	4543004	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.049	351015808	"Theoretical m/z 119.049144, Mass diff 0 (1.21 ppm), SMILES O=CC1=CC=CC=C1C, Annotation [C8H8O-H]+, Rule of HR True"
120.05224	24896342
209.08339	6233174
210.06729	83580528	"Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2"
211.0706	10648527
227.09376	41167596
228.097	5025446
269.14062	70439304	"Theoretical m/z 269.141022, Mass diff 0 (1.5 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C, Annotation [C17H19NO2]+, Rule of HR False"
270.14395	12407774

NAME: Metalaxyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1906.8
PRECURSORMZ: 279.14627
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H21NO4
INCHIKEY: ZQEIXNIJLIKNTD-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 97
67.05415	771076	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
68.04942	398100	"Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
69.06979	2245802	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.07765	1773012	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.08546	6356936	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
72.08068	8960786	"Theoretical m/z 72.080772, Mass diff 0 (-1.28 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
77.03848	4372800	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04635	417013	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05415	4274044	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.05747	437720
81.06982	883297	"Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07764	611856	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08543	1503266	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.0807	2853819	"Theoretical m/z 84.080772, Mass diff 0 (-0.86 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
85.1011	7951124	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.10442	1265098
89.0385	498041	"Theoretical m/z 89.038575, Mass diff 0 (0.85 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05416	4054940	"Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.06197	421377	"Theoretical m/z 92.062051, Mass diff 0 (0.88 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
93.06981	624388	"Theoretical m/z 93.069876, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
95.08547	780305	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
98.05998	5638992	"Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
99.11678	2043685	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
102.04627	439098	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05412	3446106	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.0619	932192	"Theoretical m/z 104.062048, Mass diff 0 (1.43 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
105.06979	5336214	"Theoretical m/z 105.069873, Mass diff 0 (0.79 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
106.0731	860614
111.11669	992654	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
112.1245	495493
113.13229	1136011	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
114.09128	792773	"Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
115.0541	1175477	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04933	940675	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.05716	7841214	"Theoretical m/z 117.057301, Mass diff 0 (1.2 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
118.06493	3353342	"Theoretical m/z 118.065126, Mass diff 0 (1.66 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
119.08542	3184780	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.08065	3610418	"Theoretical m/z 120.080776, Mass diff 0 (1.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
121.10103	4544804	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
124.11198	738170	"Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
125.13235	444195	"Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
126.12759	3086190	"Theoretical m/z 126.128275, Mass diff 0 (0 ppm), Formula C8H16N"
127.148	1515936	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
128.06186	1250718	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.0697	646195	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.08615	13139966	"Theoretical m/z 130.086804, Mass diff 0 (0 ppm), Formula C6H12NO2"
131.07282	7020460	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
132.08061	20600808	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08394	3044672
134.09622	605022	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
141.16367	419499	"Theoretical m/z 141.164326, Mass diff 0 (0 ppm), Formula C10H21"
142.12256	507612	"Theoretical m/z 142.123189, Mass diff 0 (0 ppm), Formula C8H16NO"
144.08063	2151072	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
144.13818	5670412	"Theoretical m/z 144.138839, Mass diff 0 (0 ppm), Formula C8H18NO"
145.08844	3157530	"Theoretical m/z 145.088604, Mass diff 0 (1.13 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
145.1414	486315
146.09624	19562730	"Theoretical m/z 146.096429, Mass diff 0 (1.3 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
147.104	3126748	"Theoretical m/z 147.104254, Mass diff 0 (1.73 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False"
148.11185	7596170	"Theoretical m/z 148.112079, Mass diff 0 (1.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
149.09595	2053932	"Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
153.12717	696551	"Theoretical m/z 153.12794, Mass diff 0 (0 ppm), Formula C10H17O"
156.0806	593934	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
158.08102	1609695	"Theoretical m/z 158.081718, Mass diff 0 (0 ppm), Formula C7H12NO3"
160.11191	33781196	"Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
161.11525	3387638
162.12752	10841698	"Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
163.09897	3116548	"Theoretical m/z 163.099168, Mass diff 0 (1.21 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False"
172.11186	1399410	"Theoretical m/z 172.112624, Mass diff 0 (0 ppm), Formula C12H14N"
173.11975	823108	"Theoretical m/z 173.117769, Mass diff -0.003 (0 ppm), Formula C9H17O3"
174.09122	8416312	"Theoretical m/z 174.091333, Mass diff 0 (0.65 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
175.0946	1173255
181.08557	412678	"Theoretical m/z 181.086469, Mass diff 0 (0 ppm), Formula C10H13O3"
189.0908	379140	"Theoretical m/z 189.091555, Mass diff 0 (0 ppm), Formula C12H13O2"
189.11456	427644	"Theoretical m/z 189.114813, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-2H]+, Rule of HR False"
190.12242	16487611	"Theoretical m/z 190.122638, Mass diff 0 (1.15 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-H]+, Rule of HR True"
191.1257	2065948
192.13803	13798303	"Theoretical m/z 192.138288, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
193.1414	2063304
195.11705	890718	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
198.14867	410275	"Theoretical m/z 198.149404, Mass diff 0 (0 ppm), Formula C11H20NO2"
202.08604	7526020	"Theoretical m/z 202.086252, Mass diff 0 (1.05 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True"
203.08934	849353
204.10204	428773	"Theoretical m/z 204.101907, Mass diff 0 (0.65 ppm), SMILES O=C(N(C1=CC=CC=C1C)CC)COC, Annotation [C12H17NO2-3H]+, Rule of HR True"
206.11742	25900726	"Theoretical m/z 206.117557, Mass diff 0 (0.67 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
207.12065	1845016
217.10959	1271715	"Theoretical m/z 217.109732, Mass diff 0 (0.65 ppm), SMILES O=CC(N(C(=O)C)C1=C(C=CC=C1C)C)C, Annotation [C13H17NO2-2H]+, Rule of HR False"
220.13304	10908959	"Theoretical m/z 220.133213, Mass diff 0 (0.78 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
231.12523	1057054
232.12851	511815
234.11226	8446854	"Theoretical m/z 234.112476, Mass diff 0 (0.92 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True"
235.11552	1353586
247.11998	1411319
249.13573	2827348
266.211	350558
268.22681	587317
277.17957	943727
279.14627	920666	"Theoretical m/z 279.146516, Mass diff 0 (0.88 ppm), SMILES O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC=1C)C)C, Annotation [C15H21NO4]+, Rule of HR False"

NAME: Myclobutanil
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2197.7
PRECURSORMZ: 288.11359
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17ClN4
INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 70
67.05419	896719	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
75.02291	1496786	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03853	1199480	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
82.03995	7425222	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04775	2551516
89.03854	1458188	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
99.02285	666513	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
101.03854	1466477	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
102.04636	3579008	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05416	706009	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
113.03848	679938	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
114.03379	2628585	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
115.05418	4653828	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06197	1639095	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06979	896293	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
122.99952	2473776	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.0152	17011812	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
126.01853	1658755
127.01221	6991392
128.04938	10842621	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
129.06972	4488846	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07759	670450
136.00742	1260442
137.0152	10490652	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.01851	1556720
139.01221	3999783
140.04936	2353825	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
141.05716	1052932	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
141.06975	1604814	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07767	1093221
143.08548	4351266	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.09331	3838116	"Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
149.01529	1210166	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.01045	32701960	"Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True"
151.03084	5259864	"Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
152.03859	30460868
153.04193	3772260
154.03566	6962086
155.06024	1359284	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
163.01825	8436625
164.026	9636127	"Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True"
165.01537	3981659
165.02953	1337405
166.02313	3174668
167.07288	728301
170.09631	1366988	"Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True"
171.10411	3145556
176.03871	3654913
177.03401	1250622
178.04178	3141150	"Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
179.02441	64768152
179.06207	19659202	"Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
180.0277	7309216
181.02135	21176028
181.05907	6404916
182.02467	2366087
182.06247	814643
184.11198	2804486	"Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True"
191.04959	689840
192.03215	852731	"Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True"
206.07307	7049906	"Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True"
207.07628	809241
208.06995	2040189
218.04797	708456	"Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True"
219.08092	2120840
220.08389	665818
245.05876	13485711	"Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True"
246.06206	1734494
247.05577	4295750
288.11359	1245660	"Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"

NAME: Oxadixyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2295.7
PRECURSORMZ: 278.12595
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H18N2O4
INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 53
69.06982	351653	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
77.03852	4395674	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04638	1645440	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05419	2422068	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
89.03854	1823832	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04642	1289737	"Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05418	14251144	"Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.0575	2244859
93.06982	1761888	"Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
102.04633	1016028	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05415	4273132	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.062	1304268	"Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
105.06986	10250152	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
106.07317	2086755
111.04408	445252	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
115.05416	1310980	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06985	3663466	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.0651	7673890	"Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
120.05232	11488664
128.06192	483083	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.0697	681267	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.06508	2327286	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.07288	4059158	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
132.08066	32581854	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08403	5657732
134.09628	2352150	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
135.08022	392767	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
145.07588	2189940	"Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True"
146.05986	1978777	"Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True"
147.06786	936646	"Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False"
148.07556	600683	"Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True"
159.09158	750467	"Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True"
160.07562	474930	"Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
161.10715	505403	"Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True"
162.05467	443254	"Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
163.09906	9484442	"Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False"
164.10254	2538291
165.06981	371812	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.06506	332760	"Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3"
167.07286	821481	"Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3"
168.08078	660283	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
180.08075	414341	"Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
181.08859	1479163	"Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3"
182.07265	1471012	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
184.07555	357407	"Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO"
192.10182	375980	"Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
206.10471	492709
209.01163	349743
210.06743	354992	"Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2"
211.07071	2587974	"Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4"
228.09721	797010
233.09195	6278266	"Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True"
278.12595	393616	"Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"

NAME: Picoxystrobin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2105.4
PRECURSORMZ: 367.1023
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H16F3NO4
INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N
INCHI: 
SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 61
75.02293	2328129	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
76.03074	1954791	"Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.03854	8824547	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04638	1738751	"Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
89.03854	6480594	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04641	3818367	"Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05421	10647436	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
93.02094	1731268
102.04636	15287196	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05417	35887928	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.05753	4204220
105.06986	1991948	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
114.04632	2434117
115.05418	42630112	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.05752	7919551
117.06979	30539000	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.0412	9786528	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
119.0491	3110811	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
126.0149	2903567	"Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True"
127.02271	3746808	"Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False"
128.06195	5983250	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.03339	18719600	"Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
130.04129	8340270	"Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False"
131.04907	26983126	"Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True"
132.05238	3784774
133.06468	2632403	"Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True"
135.02893	2636268
143.04915	2207225	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
144.02556	2735227	"Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True"
145.06473	159753008	"Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
146.06805	21593294
146.07242	40491364	"Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False"
147.02885	3221252	"Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False"
147.07585	5120249
147.08023	8429315	"Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
157.02832	9271239	"Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
158.03619	2903189	"Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False"
161.05965	10743549	"Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True"
172.0518	20046408
173.05965	37334512	"Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True"
174.063	5367039
177.09091	3116538	"Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True"
189.05454	24535516	"Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True"
190.05778	3239694
204.07812	28421564	"Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False"
205.08597	7240550	"Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True"
234.05487	5081226	"Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2"
247.06032	2987748	"Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3"
248.06845	2100836
256.05676	4694080	"Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO"
266.08096	2706251	"Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True"
275.05502	8534991	"Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False"
276.06357	5683552
292.05771	3766784	"Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True"
303.05005	65795372	"Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False"
304.05344	10952092
306.07373	1680585	"Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True"
316.07794	1735931	"Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True"
320.0527	3215687	"Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"
335.07614	78578832
336.07941	13873252

NAME: Piperonyl butoxide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2431.9
PRECURSORMZ: 338.20828
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H30O5
INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 37
77.0385	8634896	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05417	4426060	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
89.05964	11234726	"Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True"
91.05417	25703498	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06982	3703829	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
103.05413	8160772	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06981	4193728	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04906	6274033	"Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05411	6119153	"Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
117.06977	20361802	"Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
118.07756	34006672
119.08542	42684624	"Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True"
120.08876	4007436
129.06972	5998646	"Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True"
131.04904	38356528	"Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
132.05238	4272917
133.06465	4619666	"Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
135.04388	18947700	"Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True"
135.08026	4536418	"Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True"
136.05176	4704696	"Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False"
145.0647	29094114	"Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True"
146.07248	32331390	"Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False"
147.08028	37996860	"Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True"
148.05167	8523160	"Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False"
149.05957	69723600	"Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True"
150.0629	6700390
161.05957	43727944	"Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True"
162.06734	8726489	"Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False"
163.03882	10274819	"Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True"
164.08301	3430856	"Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False"
165.09085	3876032	"Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True"
175.07539	27978174	"Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True"
176.08305	328996704	"Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False"
177.09068	92861648	"Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"
178.09392	10456736
191.07005	7864348	"Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True"
193.0858	17605496	"Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"

NAME: Prometon
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1691.2
PRECURSORMZ: 225.15822
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)NC1=NC(=NC(=N1)OC)NC(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 47
68.02428	2751624	"Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3"
69.04466	3023601	"Theoretical m/z 69.044725, Mass diff 0 (0.94 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
69.06982	3461157	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.07766	1132808	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
82.03992	976039	"Theoretical m/z 82.039969, Mass diff 0 (0.6 ppm), SMILES N=C(N)NCC, Annotation [C3H9N3-5H]+, Rule of HR True"
83.0603	5070169	"Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
84.04434	2236411	"Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO"
84.09331	1905358	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
86.0348	1494627	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
94.03992	2474922
95.02392	1317086	"Theoretical m/z 95.024538, Mass diff 0 (0 ppm), Formula C4H3N2O"
95.08546	1031009	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.10114	760159	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
97.55541	4614178
98.07116	1062604
99.06643	1358655	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
100.05044	5048070	"Theoretical m/z 100.050541, Mass diff 0 (1.01 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
101.07087	1970438	"Theoretical m/z 101.071488, Mass diff 0 (0 ppm), Formula C4H9N2O"
109.03963	1267097	"Theoretical m/z 109.040188, Mass diff 0 (0 ppm), Formula C5H5N2O"
110.07121	6065328	"Theoretical m/z 110.071275, Mass diff 0 (0.59 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
111.05386	10663729
112.05042	14114718	"Theoretical m/z 112.050535, Mass diff 0 (1.03 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
113.05373	766483
125.04566	2500833	"Theoretical m/z 125.045787, Mass diff 0 (1.02 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True"
126.06604	7498278	"Theoretical m/z 126.066186, Mass diff 0 (1.16 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
127.06126	1491442	"Theoretical m/z 127.061438, Mass diff 0 (1.4 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O+H]+, Rule of HR True"
136.05043	4338152	"Theoretical m/z 136.051087, Mass diff 0 (0 ppm), Formula C6H6N3O"
140.05655	3208977	"Theoretical m/z 140.05669, Mass diff 0 (1 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True"
141.06436	12512639
142.07219	993906	"Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True"
153.07695	10450584	"Theoretical m/z 153.077091, Mass diff 0 (0.92 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
154.07194	1025389
155.08	5296018
166.07234	1408358	"Theoretical m/z 166.072336, Mass diff 0 (0.03 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True"
168.08786	73700896	"Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
169.10817	11117154	"Theoretical m/z 169.108381, Mass diff 0 (1.25 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O+H]+, Rule of HR True"
180.08786	3734828	"Theoretical m/z 180.088535, Mass diff 0 (0 ppm), Formula C7H10N5O"
182.10362	5242794	"Theoretical m/z 182.103641, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
183.11137	45775268
184.11462	4015244
194.10358	1547560	"Theoretical m/z 194.103631, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
208.11917	1591794	"Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O"
210.13475	60775824	"Theoretical m/z 210.134937, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
211.13792	7628588
224.15044	6317938	"Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O"
225.15822	34927512	"Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)NC(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"
226.16138	4281480

NAME: Pyracarbolid
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2019.9
PRECURSORMZ: 217.10979
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H15NO2
INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(CCCO1)C(=O)NC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
77.03856	3917021	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05422	8946827	"Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
83.04912	9052159	"Theoretical m/z 83.049144, Mass diff 0 (0.29 ppm), SMILES O1C=CCCC1, Annotation [C5H8O-H]+, Rule of HR True"
97.02841	32641360	"Theoretical m/z 97.028406, Mass diff 0 (0.05 ppm), SMILES O=CC=C(OC)C, Annotation [C5H8O2-3H]+, Rule of HR True"
97.0648	4010509	"Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
107.04912	23107798	"Theoretical m/z 107.049141, Mass diff 0 (-0.2 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
125.05966	209932592	"Theoretical m/z 125.059703, Mass diff 0 (0.35 ppm), SMILES O=CC1=C(OCCC1)C, Annotation [C7H10O2-H]+, Rule of HR True"
126.06287	15527146
200.08316	4349250
217.10979	13746689	"Theoretical m/z 217.109727, Mass diff 0 (0.29 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCC2)C, Annotation [C13H15NO2]+, Rule of HR False"

NAME: Pyrimethanil
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1769.7
PRECURSORMZ: 199.10992
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H13N3
INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
77.03851	6917426	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
91.04161	7067286	"Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
92.04941	4758966	"Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
118.05241	4881936	"Theoretical m/z 118.05255, Mass diff 0 (1.18 ppm), SMILES N=CNC1=CC=CC=C1, Annotation [C7H8N2-2H]+, Rule of HR False"
156.06802	5442062	"Theoretical m/z 156.068203, Mass diff 0 (1.17 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
157.07593	6352328	"Theoretical m/z 157.076028, Mass diff 0 (0.63 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
182.07121	4998301	"Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
183.07904	18841738
184.0869	7320156	"Theoretical m/z 184.086918, Mass diff 0 (0.1 ppm), SMILES N=1C=CC(=NC=1NC2=CC=CC=C2)C, Annotation [C11H11N3-H]+, Rule of HR True"
197.09485	12245212
198.10246	463726176	"Theoretical m/z 198.103122, Mass diff 0 (0 ppm), Formula C12H12N3"
199.10992	118485328	"Theoretical m/z 199.110398, Mass diff 0 (2.4 ppm), SMILES N=1C(=NC(=CC=1C)C)NC2=CC=CC=C2, Annotation [C12H13N3]+, Rule of HR False"
200.11342	13797146

NAME: Pyriproxyfen
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2557.7
PRECURSORMZ: 227.10194
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H19NO3
INCHIKEY: NHDHVHZZCFYRSB-UHFFFAOYSA-N
INCHI: 
SMILES: CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 21
77.03853	12218802	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.03381	30040410	"Theoretical m/z 78.033825, Mass diff 0 (0.19 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-H]+, Rule of HR True"
91.05421	4334393	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
96.04433	71901920	"Theoretical m/z 96.044393, Mass diff 0 (0.66 ppm), SMILES OC=1N=CC=CC=1, Annotation [C5H5NO+H]+, Rule of HR True"
97.04771	3934567
97.10114	4101759	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
108.04433	8009188	"Theoretical m/z 108.044391, Mass diff 0 (0.57 ppm), SMILES N1=CC=CC=C1OC, Annotation [C6H7NO-H]+, Rule of HR True"
115.05418	13444807	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
118.065	3962260	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
128.06197	10594038	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06976	17224908	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
136.07562	390083008	"Theoretical m/z 136.075687, Mass diff 0 (0.49 ppm), SMILES N1=CC=CC=C1OC(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
137.07886	35430156
141.06972	4588901	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
157.06473	6020804	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
158.07248	5055606
185.05966	11054870	"Theoretical m/z 185.059711, Mass diff 0 (0.28 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True"
186.06741	15058622
197.09601	9038012	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
226.09866	33798860	"Theoretical m/z 226.098837, Mass diff 0 (0.78 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCCC)C=C2, Annotation [C15H16O2-2H]+, Rule of HR False"
227.10194	5443980

NAME: Quinoxyfen
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2403.2
PRECURSORMZ: 306.99536
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H8Cl2FNO
INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 43
71.08535	3690320
75.02278	3871532	"Theoretical m/z 75.022928, Mass diff 0 (1.97 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
83.04893	7475662	"Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
83.08531	9634577
84.09316	5193550
90.52194	4003744
98.01487	11763705
99.02267	8747314	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
108.98373	3732242	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
112.04707	9610601
114.03354	4868726	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
119.08525	16197961
124.01791	5321805	"Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N"
130.0576	18882054
132.98357	16983532	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
133.99133	4908878
134.98061	6085901
136.01297	4568482
147.06477	9921253
161.00224	23929276	"Theoretical m/z 161.002676, Mass diff 0 (2.71 ppm), SMILES N=1C=CC=C2C=1C=CC=C2Cl, Annotation [C9H6ClN-2H]+, Rule of HR False"
162.99937	7232312	"Theoretical m/z 162.998403, Mass diff -0.002 (0 ppm), Formula C12F"
168.96019	7129829	"Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
170.95718	5383302
181.04431	8330200	"Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F"
182.05223	5141030
195.97105	6089922	"Theoretical m/z 195.971531, Mass diff 0 (2.45 ppm), SMILES N=1C=CC=C2C=1C=C(C=C2Cl)Cl, Annotation [C9H5Cl2N-H]+, Rule of HR True"
197.96817	3776264
208.05524	20631402	"Theoretical m/z 208.056252, Mass diff 0 (0 ppm), Formula C14H7FN"
209.06306	8008645
236.0501	8847499	"Theoretical m/z 236.050622, Mass diff 0.001 (2.21 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=CC1=2)C=C3, Annotation [C15H10FNO-3H]+, Rule of HR True"
237.0578	349800608
238.06108	55286884
239.06459	3858008
271.01874	38827492
272.02661	143817152	"Theoretical m/z 272.027301, Mass diff 0.001 (2.54 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=C(C1=2)Cl)C=C3, Annotation [C15H9ClFNO-H]+, Rule of HR True"
273.02982	34825972
274.02362	45996124
275.02686	7083212
306.99536	52685308	"Theoretical m/z 306.996156, Mass diff 0.001 (2.59 ppm), SMILES FC=3C=CC(OC=2C=CN=C1C=C(C=C(C1=2)Cl)Cl)=CC=3, Annotation [C15H8Cl2FNO]+, Rule of HR False"
307.99881	9384550
308.99237	33495866
309.99588	4949194
310.9892	4556004

NAME: Triadimefon
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1987.9
PRECURSORMZ: 293.09201
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H16ClN3O2
INCHIKEY: WURBVZBTWMNKQT-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 51
69.0698	1111708	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.03993	3578126	"Theoretical m/z 70.039976, Mass diff 0 (0.66 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
72.98389	2018372	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
75.02289	4509864	"Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
82.03992	4331602	"Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
85.0647	1211007	"Theoretical m/z 85.064792, Mass diff 0 (1.08 ppm), SMILES O=CC(C)(C)C, Annotation [C5H10O-H]+, Rule of HR True"
85.10111	1192896	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
90.03378	893639	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
98.9995	10137261	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
100.00732	2389553
100.9966	3175428
102.0044	813722
110.0348	9071550	"Theoretical m/z 110.034885, Mass diff 0 (0.77 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
110.99942	4061353	"Theoretical m/z 110.999607, Mass diff 0 (1.68 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.99646	1324681
118.05241	892837	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
125.01516	2088936	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
126.01041	3333168	"Theoretical m/z 126.011052, Mass diff 0 (0 ppm), Formula C6H5ClN"
126.99438	14433380	"Theoretical m/z 126.994526, Mass diff 0 (1.15 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
128.00217	21751192	"Theoretical m/z 128.002351, Mass diff 0 (1.41 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
128.99136	6179512
129.00554	1921449
129.99927	6730274
131.08539	647877	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
138.01036	1247783	"Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
138.99438	6660464	"Theoretical m/z 138.994516, Mass diff 0 (0.98 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00558	3023264	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
140.00693	790928
140.99138	2428412
144.05545	785409	"Theoretical m/z 144.056172, Mass diff 0 (0 ppm), Formula C8H6N3"
153.02124	2952232	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
154.00525	2240945	"Theoretical m/z 154.005426, Mass diff 0 (1.14 ppm), SMILES O(C1=CC=C(C=C1)Cl)CN, Annotation [C7H8ClNO-3H]+, Rule of HR True"
154.09735	1305613	"Theoretical m/z 154.097486, Mass diff 0 (0.89 ppm), SMILES O=C(CN1N=CN=C1)C(C)C, Annotation [C7H11N3O+H]+, Rule of HR True"
155.01819	1224395
156.00227	835126	"Theoretical m/z 156, Mass diff -0.003 (0 ppm), Formula C13"
166.00534	1217571	"Theoretical m/z 166.005416, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)Cl)CNC, Annotation [C8H10ClNO-5H]+, Rule of HR True"
172.05035	4324536	"Theoretical m/z 172.050531, Mass diff 0 (1.05 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-3H]+, Rule of HR True"
173.0583	1008394	"Theoretical m/z 173.058356, Mass diff 0 (0.32 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-2H]+, Rule of HR False"
174.06609	1254813	"Theoretical m/z 174.066181, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-H]+, Rule of HR True"
180.03217	12462942	"Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
181.01613	26446568	"Theoretical m/z 181.016321, Mass diff 0 (1.05 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
182.02908	6648468
183.01324	8108028
184.01648	818744
208.02708	64727580	"Theoretical m/z 208.02721, Mass diff 0 (0.62 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True"
209.03032	7561306
210.024	20549652
211.02725	2310860
236.02193	3909898	"Theoretical m/z 236.022129, Mass diff 0 (0.84 ppm), SMILES O=CC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H8ClN3O2-H]+, Rule of HR True"
238.01897	1212142	"Theoretical m/z 238.0172, Mass diff -0.002 (0 ppm), Formula C13H5ClN3"
258.1236	1083963	"Theoretical m/z 258.123706, Mass diff 0 (0.41 ppm), SMILES O=C(C(OC1=CC=CC=C1)N2N=CN=C2)C(C)(C)C, Annotation [C14H17N3O2-H]+, Rule of HR True"

NAME: Trifloxystrobin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2399
PRECURSORMZ: 378.11429
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H19F3N2O4
INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
INCHI: 
SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 47
76.03077	2349120	"Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
77.0386	3529780	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
89.0386	27915740	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04646	9030304	"Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
95.0292	2826183	"Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F"
102.04642	1818823	"Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05426	6413380	"Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.04949	5908103	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
105.06995	4269123	"Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
114.02768	1992198
115.05432	5094566	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04951	159353312	"Theoretical m/z 116.049478, Mass diff 0 (0.28 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-3H]+, Rule of HR True"
117.05725	31307394	"Theoretical m/z 117.057303, Mass diff 0 (0.45 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-2H]+, Rule of HR False"
118.06508	21118198	"Theoretical m/z 118.065128, Mass diff 0 (0.41 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-H]+, Rule of HR True"
119.04916	8297934	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
125.01978	6490344	"Theoretical m/z 125.019739, Mass diff 0 (0.33 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True"
126.02753	2362859
127.03541	2791006	"Theoretical m/z 127.035389, Mass diff 0 (0.17 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-H]+, Rule of HR True"
130.06522	32987810	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.07297	94519544	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
132.04437	8298506	"Theoretical m/z 132.044397, Mass diff 0 (0.2 ppm), SMILES N(OC)=CC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True"
132.08072	37190452	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.02596	3433208	"Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
133.08406	5287977
143.03664	3247888	"Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO"
145.026	37873796	"Theoretical m/z 145.025959, Mass diff 0 (0.28 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True"
146.06004	27890482	"Theoretical m/z 146.060037, Mass diff 0 (0.02 ppm), SMILES N(OC)=C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
147.0634	2722816
151.0354	6957766	"Theoretical m/z 151.035932, Mass diff 0 (0 ppm), Formula C9H5F2"
152.03066	2688241	"Theoretical m/z 152.031181, Mass diff 0 (0 ppm), Formula C8H4F2N"
154.04631	2096854	"Theoretical m/z 154.046831, Mass diff 0 (0 ppm), Formula C8H6F2N"
162.05501	20077948	"Theoretical m/z 162.05495, Mass diff 0 (0.37 ppm), SMILES O=CC(=NOC)C=1C=CC=CC=1, Annotation [C9H9NO2-H]+, Rule of HR True"
163.05827	2185726
171.04164	3095879	"Theoretical m/z 171.04216, Mass diff 0 (0 ppm), Formula C9H6F3"
172.0369	6809738	"Theoretical m/z 172.036853, Mass diff 0 (0.27 ppm), SMILES FC(F)(F)C1=CC=CC(C=N)=C1, Annotation [C8H6F3N-H]+, Rule of HR True"
173.03223	6901336	"Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
174.05248	2669654
175.0629	3863025	"Theoretical m/z 175.062781, Mass diff 0 (0.68 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False"
186.0526	40954568	"Theoretical m/z 186.052509, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
187.05591	5598345
190.0499	50615364	"Theoretical m/z 190.049875, Mass diff 0 (0.13 ppm), SMILES O=C(OC)C(=NO)C1=CC=CC=C1C, Annotation [C10H11NO3-3H]+, Rule of HR True"
191.05321	5328972
198.0726	6824030	"Theoretical m/z 198.072498, Mass diff 0 (0.52 ppm), SMILES FC(F)C1=CC=CC(=C1)C(=NOC)C, Annotation [C10H11F2NO-H]+, Rule of HR True"
222.07617	18071806	"Theoretical m/z 222.076084, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1CO, Annotation [C11H13NO4-H]+, Rule of HR True"
223.07939	2056080
317.08978	1625869	"Theoretical m/z 317.089624, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=NOCC2=CC=CC=C2(C=N))C, Annotation [C17H15F3N2O-3H]+, Rule of HR True"
377.11093	3375252	"Theoretical m/z 377.110767, Mass diff 0 (0.43 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1CON=C(C=2C=CC=C(C=2)C(F)(F)F)C, Annotation [C19H17F3N2O3-H]+, Rule of HR True"

NAME: Zoxamide
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2453.9
PRECURSORMZ: 302.05176
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H16Cl3NO2
INCHIKEY: SOUGWDPPRBKJEX-UHFFFAOYSA-N
INCHI: 
SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 27
71.08549	4894130	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
83.08546	2463866	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
85.10114	6136617	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
89.03851	10426542	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
97.10114	2379100	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
98.99954	2727276	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
122.99947	21819862	"Theoretical m/z 122.999605, Mass diff 0 (1.09 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
124.00735	7248337
124.99656	7716950
132.9605	2578469	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
152.00223	2575326	"Theoretical m/z 152.002341, Mass diff 0 (0.73 ppm), SMILES O=CC=1C=CC(=C(C=1)Cl)C, Annotation [C8H7ClO-2H]+, Rule of HR False"
158.9762	23522288	"Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C7H6Cl2-H]+, Rule of HR True"
159.97955	2710254
160.97324	14921559
162.97024	2435100
185.98726	3672400	"Theoretical m/z 185.98773, Mass diff 0 (0 ppm), Formula C8H6Cl2N"
186.97118	225511120	"Theoretical m/z 186.971195, Mass diff 0 (0.08 ppm), SMILES O=CC1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C8H6Cl2O-H]+, Rule of HR True"
187.97441	22084182
188.96802	144975712
189.97128	13345054
190.96501	23660854
242.01321	2881578	"Theoretical m/z 242.013391, Mass diff 0 (0.75 ppm), SMILES O=C(NC(C)C)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C11H13Cl2NO-3H]+, Rule of HR True"
258.04462	61431764	"Theoretical m/z 258.044696, Mass diff 0 (0.3 ppm), SMILES O=C(NC(C)CC)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C12H15Cl2NO-H]+, Rule of HR True"
259.04797	7882094
260.04159	39665400	"Theoretical m/z 260.037572, Mass diff -0.005 (0 ppm), Formula C9H17Cl3NO"
261.04489	4999478
262.0386	6661878

NAME: Secbumeton
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1805
PRECURSORMZ: 225.15822
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: ZJMZZNVGNSWOOM-UHFFFAOYSA-N
INCHI: 
SMILES: CCC(C)NC1=NC(=NC(=N1)NCC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 38
68.02428	2536474	"Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
69.00827	3625503	"Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
69.0698	3785026	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
83.0603	4367641	"Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
85.07596	5908666	"Theoretical m/z 85.076023, Mass diff 0 (0.74 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
90.5476	2567741
94.03992	3164756
96.05552	1798457	"Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
97.03958	2743575	"Theoretical m/z 97.039641, Mass diff 0 (0.63 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-5H]+, Rule of HR True"
98.0348	1311716	"Theoretical m/z 98.03489, Mass diff 0 (0.92 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-3H]+, Rule of HR True"
100.05043	3726060	"Theoretical m/z 100.050541, Mass diff 0 (1.11 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
101.07088	3852229	"Theoretical m/z 101.070942, Mass diff 0 (0.61 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-H]+, Rule of HR True"
111.05384	3881451
112.05041	11375411	"Theoretical m/z 112.050535, Mass diff 0 (1.12 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
122.07112	3966912	"Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N=C(N=C)NC(C)CC, Annotation [C6H13N3-5H]+, Rule of HR True"
126.06602	5059724	"Theoretical m/z 126.066186, Mass diff 0 (1.32 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
128.08166	2311864	"Theoretical m/z 128.081836, Mass diff 0 (1.38 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
136.08681	1428437	"Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O"
139.06131	3973089	"Theoretical m/z 139.061435, Mass diff 0 (0.9 ppm), SMILES N1=CN=C(N=C1OC)NC, Annotation [C5H8N4O-H]+, Rule of HR True"
140.08171	2328227	"Theoretical m/z 140.081842, Mass diff 0 (0.94 ppm), SMILES N=C(N=CNC(C)C)OC, Annotation [C6H13N3O-3H]+, Rule of HR True"
141.06435	4352568
153.07692	1193145	"Theoretical m/z 153.077091, Mass diff 0 (1.12 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
154.07214	15433577	"Theoretical m/z 154.07233, Mass diff 0 (1.23 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True"
155.0755	1336012
166.07227	2575524	"Theoretical m/z 166.072336, Mass diff 0 (0.39 ppm), SMILES N1=C(N=C(N=C1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True"
167.09264	1201472	"Theoretical m/z 167.092731, Mass diff 0 (0.55 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True"
168.08791	8918757	"Theoretical m/z 168.087986, Mass diff 0 (0.45 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
169.09564	30957818
170.09901	3806603
180.08788	1459704	"Theoretical m/z 180.087991, Mass diff 0 (0.62 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-3H]+, Rule of HR True"
182.10356	2942981	"Theoretical m/z 182.103641, Mass diff 0 (0.45 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
194.10364	2253251	"Theoretical m/z 194.103631, Mass diff 0 (0.04 ppm), SMILES N=1C(=NC(=NC=1NCC)NCC)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
196.11914	107096280	"Theoretical m/z 196.119281, Mass diff 0 (0.72 ppm), SMILES N1=C(N=C(N=C1N)NC(C)CC)OC, Annotation [C8H15N5O-H]+, Rule of HR True"
197.12239	16705590
210.13474	29017862	"Theoretical m/z 210.134937, Mass diff 0 (0.94 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
211.13794	3186907
224.15036	1578477	"Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O"
225.15822	5872890	"Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)CC)OC, Annotation [C10H19N5O]+, Rule of HR False"

NAME: Fenazaquin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2559
PRECURSORMZ: 291.1489
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H22N2O
INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 19
91.05424	29796178	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
103.05421	9813370	"Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
105.0699	7373558	"Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
115.05423	23424368	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06204	7080676	"Theoretical m/z 116.062054, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
117.06983	99141440	"Theoretical m/z 117.069879, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
118.07314	13615038
128.062	12843312	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06981	18470830	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07768	15199084
131.08551	15254890	"Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
143.08568	5312696	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
145.03969	5917826	"Theoretical m/z 145.039646, Mass diff 0 (0.3 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O-H]+, Rule of HR True"
145.10114	482621536	"Theoretical m/z 145.101175, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
146.0473	8142022
146.10434	65757656
147.05507	7510350	"Theoretical m/z 147.055296, Mass diff 0 (1.54 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O+H]+, Rule of HR True"
160.1246	89941752	"Theoretical m/z 160.124655, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1CC)C(C)(C)C, Annotation [C12H18-2H]+, Rule of HR False"
161.12795	11839840

NAME: Spiroxamine_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1859.1
PRECURSORMZ: 296.25861
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H35NO2
INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N
INCHI: 
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 8
72.08073	17986270	"Theoretical m/z 72.080772, Mass diff 0 (-0.59 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
84.08079	1907223	"Theoretical m/z 84.080772, Mass diff 0 (0.21 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
98.09646	2189047	"Theoretical m/z 98.096428, Mass diff 0 (0.33 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True"
100.11201	89679136	"Theoretical m/z 100.112072, Mass diff 0 (0.62 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
101.11532	5341148
126.12765	8918089	"Theoretical m/z 126.127725, Mass diff 0 (0.59 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
144.13825	3147086	"Theoretical m/z 144.138294, Mass diff 0 (0.3 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
198.14877	2667614	"Theoretical m/z 198.148858, Mass diff 0 (0.45 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True"

NAME: Spiroxamine_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1907.2
PRECURSORMZ: 283.24594
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H35NO2
INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N
INCHI: 
SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 17
70.07771	1247348	"Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
71.08553	4438380	"Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
72.08075	21681590	"Theoretical m/z 72.080772, Mass diff 0 (-0.31 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
84.08082	2702855	"Theoretical m/z 84.080772, Mass diff 0 (0.57 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
85.10118	5379790	"Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
86.0964	1119075	"Theoretical m/z 86.096424, Mass diff 0 (0.28 ppm), SMILES N(CC)CCC, Annotation [C5H13N-H]+, Rule of HR True"
98.06005	1898973	"Theoretical m/z 98.060042, Mass diff 0 (0.08 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-5H]+, Rule of HR True"
100.11203	108052168	"Theoretical m/z 100.112072, Mass diff 0 (0.42 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
101.1154	7179882
115.05421	1144964	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
126.12769	10329190	"Theoretical m/z 126.127725, Mass diff 0 (0.28 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
127.13104	1127004
134.09638	1242509	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
144.08075	2208945	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
144.13828	3677776	"Theoretical m/z 144.138294, Mass diff 0 (0.1 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
198.14885	3092894	"Theoretical m/z 198.148858, Mass diff 0 (0.04 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True"
231.12546	1844877

NAME: Amitraz
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2563.6
PRECURSORMZ: 293.18842
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H23N3
INCHIKEY: QXAITBQSYVNQDR-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 42
77.03853	11607512	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04638	3381960	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05419	11829517	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
80.05753	1057981
89.03851	1668980	"Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05421	7738122	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
93.06988	1955324	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
102.04637	1256329	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05418	10678335	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.062	2496212	"Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
105.06987	6488164	"Theoretical m/z 105.069873, Mass diff 0 (0.03 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True"
106.06508	40154944	"Theoretical m/z 106.065128, Mass diff 0 (0.45 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-H]+, Rule of HR True"
107.06845	4356810
115.05421	1151959	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04944	2413715	"Theoretical m/z 116.049478, Mass diff 0 (0.33 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-3H]+, Rule of HR True"
117.05724	24576690	"Theoretical m/z 117.057303, Mass diff 0 (0.54 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-2H]+, Rule of HR False"
118.0776	28662476
119.08104	3739030
120.08071	35937676	"Theoretical m/z 120.080778, Mass diff 0 (0.57 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N+H]+, Rule of HR True"
121.08849	68741432	"Theoretical m/z 121.088601, Mass diff 0 (0.92 ppm), SMILES NC=1C=CC(=CC=1C)C, Annotation [C8H11N]+, Rule of HR False"
122.09184	6032280
130.06511	11820231	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
131.07291	27909958	"Theoretical m/z 131.072943, Mass diff 0 (0.25 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-2H]+, Rule of HR False"
132.08066	103503696	"Theoretical m/z 132.080768, Mass diff 0 (0.82 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-H]+, Rule of HR True"
133.084	13301065
134.09628	3450954	"Theoretical m/z 134.096418, Mass diff 0 (1.03 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N+H]+, Rule of HR True"
144.08072	3276743	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.07594	6188317	"Theoretical m/z 145.076028, Mass diff 0 (0.61 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-3H]+, Rule of HR True"
146.09634	5274995	"Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
147.09152	92532976	"Theoretical m/z 147.091678, Mass diff 0 (1.08 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-H]+, Rule of HR True"
148.09486	9753271
161.10727	32238742	"Theoretical m/z 161.107319, Mass diff 0 (0.3 ppm), SMILES N(=CNC)C=1C=CC(=CC=1C)C, Annotation [C10H14N2-H]+, Rule of HR True"
162.11499	83085216
163.11838	12535005
173.10735	1486529	"Theoretical m/z 173.107873, Mass diff 0 (0 ppm), Formula C11H13N2"
188.11812	2114602	"Theoretical m/z 188.118229, Mass diff 0 (0.58 ppm), SMILES N=CN(C=NC=1C=CC(=CC=1C)C)C, Annotation [C11H15N3-H]+, Rule of HR True"
235.13565	2382583
236.14351	2829296	"Theoretical m/z 236.143925, Mass diff 0 (0 ppm), Formula C17H18N"
251.15424	1533619	"Theoretical m/z 251.154824, Mass diff 0 (0 ppm), Formula C17H19N2"
278.16504	2814606	"Theoretical m/z 278.16518, Mass diff 0 (0.5 ppm), SMILES N(=CNC=NC=1C=CC(=CC=1C)C)C=2C=CC(=CC=2C)C, Annotation [C18H21N3-H]+, Rule of HR True"
293.18842	24218958	"Theoretical m/z 293.18866, Mass diff 0 (0.82 ppm), SMILES N(=CN(C=NC=1C=CC(=CC=1C)C)C)C=2C=CC(=CC=2C)C, Annotation [C19H23N3]+, Rule of HR False"
294.19205	5052510

NAME: Tebufenpyrad
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2493.5
PRECURSORMZ: 333.16003
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H24ClN3O
INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
INCHI: 
SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 68
77.03853	2877176	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05422	2512908	"Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
87.99484	4861388	"Theoretical m/z 87.994851, Mass diff 0 (0.13 ppm), SMILES C(=CCl)NC, Annotation [C3H6ClN-3H]+, Rule of HR True"
89.03854	3264413	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
89.99192	2873234
91.05421	22371154	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05753	2301532
93.0699	3418672	"Theoretical m/z 93.069876, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
102.0105	3291047	"Theoretical m/z 102.010507, Mass diff 0 (0.07 ppm), SMILES N=C(CC)CCl, Annotation [C4H8ClN-3H]+, Rule of HR True"
103.05419	4268392	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06199	3615081	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06987	5529640	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.08545	2127991	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
115.05418	14258487	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06199	5879878	"Theoretical m/z 116.062054, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
117.02132	8892781	"Theoretical m/z 117.021398, Mass diff 0 (0.67 ppm), SMILES N1=CC(=CN1C)Cl, Annotation [C4H5ClN2+H]+, Rule of HR True"
117.0698	27745264	"Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
118.0731	4349384
119.01841	2942055
119.0855	8165821	"Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
128.06195	6287362	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06976	5933126	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07758	3589078
131.08546	44846744	"Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.08881	12037016
133.05216	4645752	"Theoretical m/z 133.052707, Mass diff 0.001 (4.11 ppm), SMILES N(NC)=C(CC)CCl, Annotation [C5H11ClN2-H]+, Rule of HR True"
137.07089	23555546	"Theoretical m/z 137.070942, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC(=NN1C)CC, Annotation [C7H10N2O-H]+, Rule of HR True"
137.54066	8103763
138.0742	3011482
138.5392	2579362
143.03706	4181064	"Theoretical m/z 143.037052, Mass diff 0 (0.06 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2-H]+, Rule of HR True"
144.04482	2473391	"Theoretical m/z 144.044877, Mass diff 0 (0.39 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2]+, Rule of HR False"
144.54854	4239772
145.05261	47529640	"Theoretical m/z 145.052702, Mass diff 0 (0.63 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2+H]+, Rule of HR True"
145.547	2614779
146.0511	4441021	"Theoretical m/z 146.0485, Mass diff -0.003 (0 ppm), Formula C5H9ClN3"
146.09631	15292979	"Theoretical m/z 146.096429, Mass diff 0 (0.82 ppm), SMILES NCC1=CC=C(C=C1)C(C)C, Annotation [C10H15N-3H]+, Rule of HR True"
146.54582	2953878
147.04968	18922556
147.11673	12873837	"Theoretical m/z 147.116825, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
148.05313	1843369
154.01645	1839312	"Theoretical m/z 154.0172, Mass diff 0 (0 ppm), Formula C6H5ClN3"
156.00835	2526016
157.01627	5371576	"Theoretical m/z 157.016315, Mass diff 0 (0.29 ppm), SMILES O=CC=1NN=C(C=1Cl)CC, Annotation [C6H7ClN2O-H]+, Rule of HR True"
162.12766	8924288	"Theoretical m/z 162.12772, Mass diff 0 (0.37 ppm), SMILES NCC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H17N-H]+, Rule of HR True"
171.03189	174450112	"Theoretical m/z 171.031971, Mass diff 0 (0.47 ppm), SMILES O=CC1=C(C(=NN1C)CC)Cl, Annotation [C7H9ClN2O-H]+, Rule of HR True"
172.03517	15673886
173.02895	56183212
174.03224	5110298
186.04279	1936422	"Theoretical m/z 186.042865, Mass diff 0 (0.41 ppm), SMILES O=C(N)C1=C(C(=NN1C)CC)Cl, Annotation [C7H10ClN3O-H]+, Rule of HR True"
233.08395	10794300	"Theoretical m/z 233.084551, Mass diff 0 (0 ppm), Formula C13H14ClN2"
235.08106	3647113
276.08981	98093144	"Theoretical m/z 276.089801, Mass diff 0 (0.03 ppm), SMILES O=C(NCC1=CC=CC=C1)C2=C(C(=NN2C)CC)Cl, Annotation [C14H16ClN3O-H]+, Rule of HR True"
277.09296	13057832
278.08682	30611084
279.08997	4089308
282.15985	2340008	"Theoretical m/z 282.160089, Mass diff 0 (0.85 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2)CC, Annotation [C17H23N3O-3H]+, Rule of HR True"
298.19141	13136337	"Theoretical m/z 298.191394, Mass diff 0 (0.05 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2C)CC, Annotation [C18H25N3O-H]+, Rule of HR True"
299.19492	2479793
318.13675	141960256	"Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C=2NN=C(C=2Cl)CC, Annotation [C17H22ClN3O-H]+, Rule of HR True"
319.14026	25396170
320.13373	47133412
321.13733	8027026
332.15216	2121202	"Theoretical m/z 332.152965, Mass diff 0 (0 ppm), Formula C18H23ClN3O"
333.16003	83549104	"Theoretical m/z 333.160249, Mass diff 0 (0.66 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(C(=NN2C)CC)Cl, Annotation [C18H24ClN3O]+, Rule of HR False"
334.16354	16365051
335.15695	26029278
336.1604	4816209

NAME: Fludioxonil
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2240.8
PRECURSORMZ: 248.039
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6F2N2O2
INCHIKEY: MUJOIMFVNIBMKC-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 24
74.01506	2560404	"Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
75.02291	2499592	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
76.03072	1932115	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
77.02596	2872929	"Theoretical m/z 77.025997, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CN1)C, Annotation [C5H7N-4H]+, Rule of HR False"
91.05421	1502435	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
98.01508	1461822
99.02288	5892805	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
100.03066	7558721
101.02599	4236434
103.0416	1597933	"Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N"
126.03379	3614468	"Theoretical m/z 126.034374, Mass diff 0 (0 ppm), Formula C9H4N"
127.04155	53577140	"Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
128.04486	8547145
153.04465	17119120	"Theoretical m/z 153.045273, Mass diff 0 (0 ppm), Formula C10H5N2"
154.05235	38278996
155.05572	4050292
172.06296	1580267
181.03955	2256112	"Theoretical m/z 181.039636, Mass diff 0 (0.47 ppm), SMILES N#CC1=CNC=C1C=2C=CC=CC=2(O), Annotation [C11H8N2O-3H]+, Rule of HR True"
182.04744	29946102
183.05075	3657360
228.03278	2432179
247.0314	1796512	"Theoretical m/z 247.031909, Mass diff 0 (0 ppm), Formula C12H5F2N2O2"
248.03903	137873440	"Theoretical m/z 248.039185, Mass diff 0 (0.63 ppm), SMILES N#CC1=CNC=C1C=3C=CC=C2OC(F)(F)OC2=3, Annotation [C12H6F2N2O2]+, Rule of HR False"
249.0423	18584974

NAME: Terbumeton
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1721
PRECURSORMZ: 225.15813
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
INCHI: 
SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 49
68.02425	3241046	"Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
69.00823	3203208	"Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
69.06978	3909390	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.07763	1072539	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.06027	1689189	"Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
71.08543	2489219	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
82.03989	1400733	"Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3"
83.06025	5056684	"Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
84.04431	3992539	"Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO"
85.07592	3659791	"Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
85.10107	4592372	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.03476	1565340	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
94.00348	864633	"Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O"
96.05549	3999113	"Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
97.07593	2157009	"Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
97.1011	2550219	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
97.55536	4262068
98.03468	2477155	"Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True"
100.05038	5870352	"Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
111.05381	10995317	"Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O"
112.05038	6452725	"Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
115.08643	2005076	"Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True"
125.04565	1571803	"Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True"
126.05344	3163076
126.06599	13275853	"Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
127.06927	1662572
128.08162	3016184	"Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
136.08676	3432391	"Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O"
138.07719	985622	"Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
139.08504	2703774	"Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False"
140.05649	5166549	"Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True"
141.06429	13562389
142.07219	1312876	"Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True"
153.07689	2262792	"Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
154.07208	45041368	"Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True"
155.07546	3578896
167.09265	1983993	"Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True"
168.08786	16019429	"Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
169.09558	80798384
170.09889	9169392
178.10844	885857	"Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True"
182.1035	1734943	"Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
183.11128	841088
193.1082	2034351	"Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O"
194.1035	1309275	"Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
208.1191	2368034	"Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O"
210.13466	83269656	"Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
211.13805	9524882
225.15813	7356352	"Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"

NAME: Rotenone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3213.7
PRECURSORMZ: 394.1413
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C23H22O6
INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N
INCHI: 
SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 75
77.03855	333858	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
80.06201	174363	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
81.06986	689261	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.0542	248058	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
93.06988	428032	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
94.0777	521220	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
95.08548	2166568	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.10114	635685	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
98.10448	225622
102.04626	138233	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05417	446411	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06198	159439	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06984	240809	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07767	250151	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
107.08549	394453	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
109.10116	430757	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
110.10895	398608
112.12008	208757
113.13238	356689	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
115.05415	232492	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
121.1011	760739	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
123.11671	484163	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
126.13575	211181
129.06972	135363	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.08545	516042	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
133.10109	244375	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
134.03607	163965	"Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False"
135.11671	153371	"Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
136.12456	468881
137.1324	185111	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
138.1402	500997
147.06545	575314	"Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4"
147.11674	486678	"Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True"
149.05959	557450	"Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True"
149.13243	1054182	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
151.14806	319378	"Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
161.05957	402959	"Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True"
161.1324	333876	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
163.14803	135078	"Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
169.10126	135197	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
173.13254	136599	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
175.03886	133182	"Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
175.14809	319855	"Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19"
176.04684	141719	"Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
177.05456	2532605	"Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
179.17934	261839	"Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23"
181.19492	267817
184.08824	134300
191.07013	7441212	"Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True"
191.17928	492541	"Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23"
192.07793	12469603
193.08139	1272201
207.21068	141538
208.03099	189864
209.01137	347181	"Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6"
209.22642	201961
210.23418	133566
217.1951	134636
225.04286	219970	"Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6"
233.22633	181135
235.24205	258281
249.25755	153322
259.24197	188776
266.9989	167096
267.99851	144434
334.35998	139131
341.01746	175825
355.06952	158517
371.36783	165968
373.38281	207009
394.1413	2272460	"Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"
395.1441	542636
400.98468	216548
454.45151	134526
474.51309	205759

NAME: Enilconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2158.3
PRECURSORMZ: 296.04837
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H14Cl2N2O
INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N
INCHI: 
SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 57
73.02836	73657
75.0229	161867	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
81.06986	395055	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
89.03851	143930	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05418	138031	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
99.0229	150607	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
99.04401	151683
101.05967	70822
102.04635	330642	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
107.04907	84083	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.98389	120657	"Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.06478	121521	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
110.99952	115449	"Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
114.0675	83323
115.05416	243185	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06194	88022	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
121.06469	142820	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.99949	107011	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.01503	108832	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
125.05963	121195
129.04456	97108	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
129.06973	125514	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
135.08028	80772	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
136.00735	190434
137.00261	187307	"Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO"
137.01515	435766	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.9996	254822
139.01216	205093
140.04935	90315	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
149.02325	151483
158.97618	1442028	"Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
159.9796	102208
160.97324	879113
161.97655	118529
162.97024	178419
168.06816	142765	"Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2"
171.98398	752238
172.95552	6895678	"Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
173.95883	996626
173.98106	456146
174.95252	4388656
175.95584	550967
176.02592	214400	"Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN"
176.94954	729650
189.00444	83937
203.0369	512942	"Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True"
205.0527	458732	"Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True"
207.04964	87725
215.00235	3063703	"Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
216.0058	271659
216.9995	2029979
218.00275	209716
218.99651	393925
225.09052	149396
240.02145	234586	"Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False"
242.01862	119773	"Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO"
261.07886	181976	"Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"


NAME: Acibenzolar-S-methyl
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1900.6
PRECURSORMZ: 189.06958
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H6N2OS2
INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
INCHI: 
SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 35
68.97928	1441748	"Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
75.0229	643516	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03851	468733	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
80.97931	3020607	"Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS"
81.98711	777270
92.97931	665013	"Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS"
94.99492	3446460	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
104.97932	519192	"Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True"
105.98711	770082
106.9949	11428787	"Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True"
108.00269	4021920
108.99075	855865
109.10111	489586
110.01839	451700
121.01053	1777947	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
134.98975	13126589	"Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True"
135.9976	7709681
136.98555	1188804
137.99333	451583
138.9669	7238242	"Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2"
139.97026	432759
140.96266	636458
147.08026	869596
149.00546	1296694	"Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True"
152.98254	11104459	"Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
153.99037	2129880
154.97833	1067059
166.96188	7186869	"Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True"
167.96518	649601
168.95763	673209
180.97748	35170308	"Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"
181.98511	18940586
182.97327	4613394
183.98112	1579728
189.06958	567394

NAME: Bupirimate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2206.2
PRECURSORMZ: 316.15631
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H24N4O3S
INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 60
68.02428	391335	"Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
69.06982	665611	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
71.08547	698228	"Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
80.04942	477725	"Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True"
81.04468	1185533	"Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True"
82.06505	804018	"Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True"
92.062	596825	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06986	568595	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
96.04433	5990234	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
108.01128	4199418	"Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
109.076	5564672	"Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True"
110.07116	1559772	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
120.05544	566286	"Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O"
121.07592	609928	"Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True"
122.07112	1603551	"Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
123.09154	2136675	"Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True"
125.06948	843331	"Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O"
136.08684	673610	"Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
137.08202	728046
138.10248	7999061	"Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
139.07387	1734446	"Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False"
139.10579	730236
140.10689	1115850	"Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
141.0228	450097	"Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S"
142.04329	723655	"Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S"
148.08672	703084	"Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
149.07094	476097	"Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O"
150.10251	8626553	"Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
151.07399	729890
151.1058	1906761
152.08171	1150026	"Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True"
153.02283	407374	"Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S"
164.08185	5859460	"Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True"
165.10226	5415672	"Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True"
166.09743	16583645	"Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True"
167.10075	2375227
178.09741	1842205	"Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True"
180.11302	1389729	"Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True"
184.06511	444855
192.11308	1191332	"Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True"
192.14941	4699605	"Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
193.14471	28397720	"Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4"
194.148	4174560
203.04837	1124663	"Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True"
206.12869	619707	"Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O"
208.14435	38982920	"Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True"
209.14763	5889499
210.15059	421282
212.0963	996508
213.10425	687338	"Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O"
224.09631	707638
228.04352	1122132	"Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True"
230.05931	4356083	"Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True"
273.10129	27072556	"Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True"
274.10495	2763493
275.09714	1297058
301.13257	1464476	"Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True"
316.15631	8799023	"Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"
317.15994	1180201
318.15164	455789

NAME: Buprofezin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2197.8
PRECURSORMZ: 305.15527
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H23N3OS
INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 82
69.00826	1355196	"Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
69.06979	1294869	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.07765	655866	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.99017	650607	"Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True"
72.08067	485708	"Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
75.01368	3842790
77.03848	10972081	"Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04633	1617477	"Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05415	1252347	"Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
83.06027	19009264	"Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
84.04433	7308419	"Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
85.07594	857691	"Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
85.10109	863083	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
85.96941	2057480	"Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True"
87.00107	815754	"Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S"
89.02927	647408
91.05416	4251626	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.062	717069	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.05724	1367939	"Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
94.06505	868213	"Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True"
95.08544	439542	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.07595	1327317	"Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
98.0838	658472
98.09634	1650335	"Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True"
100.02142	13444122	"Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True"
101.02482	798038
101.98814	2186888
102.01726	680412
102.99598	1982333	"Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
104.04937	21201032	"Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
105.0572	38263748	"Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
106.06498	27043344	"Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True"
107.07278	4008059	"Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
109.01055	645728	"Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
111.05518	618006	"Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True"
114.03712	547805	"Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True"
115.03233	12451006	"Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True"
116.0527	6254160	"Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True"
117.06972	882516	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.05237	1127110	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
119.03644	13264936
120.03978	1249149
125.1072	3025172	"Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True"
129.06966	952640	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07754	468043
131.07619	8989051
132.08072	2154241
133.08839	1222442	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
136.02141	1549116	"Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True"
138.037	425733	"Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True"
139.12282	2748517	"Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True"
140.1306	4615958
157.07927	6574844	"Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True"
158.05064	1341797
160.05037	1083310	"Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
161.09587	450188	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
171.09488	17857656	"Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True"
172.10262	19588170	"Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False"
173.10608	2442936
174.06598	559025	"Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O"
174.09853	1518946
175.08643	39715440	"Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True"
176.08974	4391454
185.11054	3581876	"Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True"
189.10205	600066	"Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True"
190.10986	6276612	"Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False"
191.11319	695721
192.03493	2503641
193.04285	3629699	"Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True"
193.10103	797642	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
194.04613	411611
216.11304	1343350	"Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True"
218.12866	690327	"Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True"
230.12862	1520914
248.09746	5890144
249.10548	10520900	"Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True"
250.10876	1654261
251.10147	500988
263.10828	914593
277.16052	1711819
290.13165	473473	"Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True"
305.15527	1771183	"Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"

NAME: Carboxin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2221
PRECURSORMZ: 235.06619
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H13NO2S
INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 20
77.03858	2239056	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
86.98994	21825602	"Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
87.99775	1982824
88.98571	1033768
91.05427	1041453	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.04949	1756900	"Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
93.05735	2717821	"Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
115.05425	1569090	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
132.04439	4252006	"Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
142.00845	1473116
143.01614	93770976	"Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True"
144.01938	6343194
145.01186	4541606
175.06284	991771	"Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False"
190.00829	1004105
218.03969	13584838
219.04314	1551567
235.06619	40728060	"Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"
236.06963	5109536
237.0619	2110238

NAME: Ethofumesate
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1954.4
PRECURSORMZ: 286.08679
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H18O5S
INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 51
71.08549	865761	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
77.03853	5498833	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04637	1365246	"Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
78.98478	842250	"Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True"
79.05419	8883836	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
80.05753	715402
81.06986	2676462	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
85.10114	903865	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
89.03854	916264	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.0542	9292769	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05755	869818
93.06988	864479	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04129	1084918	"Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
95.08549	1106636	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
103.05418	4161526	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06198	700341	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06984	18797736	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07318	1884048
107.04907	2753994	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
109.06477	3306380	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
115.05416	9099168	"Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
116.05748	1180992
117.06976	839588	"Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.04909	2023699	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
121.0647	1611190	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
122.07252	2102409	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
123.04393	3274576	"Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2"
131.04909	642230	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
133.0647	24673474	"Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
134.07248	4586672	"Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
135.08031	2949821	"Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
136.05182	666832	"Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2"
137.05962	36075832	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
138.06293	3112914
143.04909	3782752	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
147.04392	2326643	"Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True"
149.05966	1580306	"Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True"
150.06746	1115881	"Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False"
161.0596	63782424	"Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
162.06293	8898819
163.07518	10025008	"Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
164.07861	1258435
179.07016	24611972	"Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
180.07346	2499862
201.02148	1562419	"Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True"
207.1015	58338612	"Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True"
208.1048	7812916
241.05273	3867648	"Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
286.08679	18776166	"Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"
287.09027	2537814
288.0824	1036230

NAME: Fenamidone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2516.1
PRECURSORMZ: 311.10815
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H17N3OS
INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
INCHI: 
SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 48
69.06982	2282108	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
71.08547	6487670	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
77.03851	17415344	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04636	4880671	"Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05417	1316675	"Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
85.10111	8420531	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
91.04161	18427032	"Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
92.04941	7277821	"Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
93.05727	3978164	"Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
99.11674	2328901	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
102.04636	1350028	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05415	17174370	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
104.06195	9726849	"Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False"
105.06982	8156076	"Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
106.06507	1589715	"Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True"
113.13237	1360232	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
118.06498	7179476	"Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True"
119.06025	1747935	"Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True"
121.01054	6952288	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
129.04457	2381139	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
130.06502	2036222	"Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True"
131.06024	1694144	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
132.05687	5223785
133.06467	1497173	"Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True"
146.05989	1635793	"Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
162.03708	6358848	"Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True"
163.03226	2270290	"Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S"
180.0806	5085106	"Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
191.06355	1931709	"Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True"
194.09631	2147028	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
195.09154	2761186
206.07457	32152276	"Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True"
207.07802	3378894
209.10724	7216709	"Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
210.11507	16279203
211.11832	2385281
223.08647	7150340	"Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True"
237.10208	73182472	"Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True"
238.10997	95774784
239.11317	16036299
240.11644	1359291
253.06654	1780430	"Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS"
268.09	129797872	"Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True"
269.09351	20215544
270.08588	6998940
283.11356	8692036
284.11704	1569478
311.10815	1417036	"Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"

NAME: Fipronil
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2045.7
PRECURSORMZ: 423.93658
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl2F6N4OS
INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
INCHI: 
SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 59
68.99461	1346919	"Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
77.01337	4528715	"Theoretical m/z 77.013421, Mass diff 0 (0.67 ppm), SMILES N#CC(=N)C=C, Annotation [C4H4N2-3H]+, Rule of HR True"
103.02116	3849516
108.98366	1313867	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
143.01024	6018750	"Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3"
144.01804	1281707	"Theoretical m/z 144.018485, Mass diff 0 (0 ppm), Formula C2H2F4N3"
157.01329	3070500	"Theoretical m/z 157.013734, Mass diff 0 (0 ppm), Formula C2HF4N4"
158.98062	2013222	"Theoretical m/z 158.981309, Mass diff 0 (0 ppm), Formula C7H2ClF2"
165.9791	1405945
176.97124	2994664	"Theoretical m/z 176.971338, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-3H]+, Rule of HR True"
177.97906	7466558	"Theoretical m/z 177.979163, Mass diff 0 (0.58 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False"
178.98674	4807916	"Theoretical m/z 178.986988, Mass diff 0 (1.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True"
179.97603	2821886
180.98376	1337006
191.98204	2263140
193.94951	2074406	"Theoretical m/z 193.949622, Mass diff 0 (0.58 ppm), SMILES FC(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H4Cl2F2-2H]+, Rule of HR False"
200.94794	2103274	"Theoretical m/z 200.948565, Mass diff 0 (0 ppm), Formula C6H2Cl2F3"
203.98227	1384896	"Theoretical m/z 203.982238, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C1=CC=C(NC)C(=C1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True"
212.94786	33995708	"Theoretical m/z 212.948017, Mass diff 0 (0.74 ppm), SMILES FC(F)(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
213.95113	2608114
214.94486	22072846	"Theoretical m/z 214.945372, Mass diff 0 (0 ppm), Formula C4H2Cl2F5"
215.94827	2316038
216.94199	3515533
227.95871	5198549	"Theoretical m/z 227.958912, Mass diff 0 (0.88 ppm), SMILES FC(F)(F)C=1C=C(C(N)=C(C=1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
229.95592	3306622	"Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N"
240.95393	6238943	"Theoretical m/z 240.954172, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=C(C(NN)=C(C=1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
242.95123	4631945	"Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2"
244.99605	5124992	"Theoretical m/z 244.996207, Mass diff 0 (0.64 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-2H]+, Rule of HR False"
246.00427	2451039
246.99368	1638443	"Theoretical m/z 246.993766, Mass diff 0 (0 ppm), Formula C11H4ClF4"
254.96957	14405399	"Theoretical m/z 254.969812, Mass diff 0 (0.95 ppm), SMILES FC(F)(F)C=1C=C(C(NCN)=C(C=1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
255.97292	1858478
256.96661	9878153	"Theoretical m/z 256.96717, Mass diff 0 (0 ppm), Formula C5H4Cl2F5N2"
258.96381	1684782
261.957	1562958	"Theoretical m/z 261.957492, Mass diff 0 (0 ppm), Formula C11H2Cl2N3O"
262.96527	2787806	"Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
264.96182	1550626
279.96765	1353794
291.96481	1315585	"Theoretical m/z 291.965051, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N2N=CC=C2(N))Cl, Annotation [C10H6Cl2F3N3-3H]+, Rule of HR True"
297.00513	1762391	"Theoretical m/z 297.004187, Mass diff 0.001 (3.17 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N(N=CC)CN)Cl, Annotation [C10H10Cl2F3N3-2H]+, Rule of HR False"
314.97131	1299116	"Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S"
323.93695	2259060	"Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S"
325.93387	1344970
331.97385	6333364	"Theoretical m/z 331.974097, Mass diff 0 (0.74 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-2H]+, Rule of HR False"
333.97073	2126322	"Theoretical m/z 333.976177, Mass diff 0.005 (0 ppm), Formula C12H5Cl2F3N3O"
347.94443	3028228	"Theoretical m/z 347.944556, Mass diff 0 (0.36 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-2H]+, Rule of HR False"
349.94128	2109411	"Theoretical m/z 349.940222, Mass diff 0.001 (3.02 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-2H]+, Rule of HR False"
350.94784	12005144	"Theoretical m/z 350.948047, Mass diff 0 (0.59 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
351.95087	1640990
352.94476	7928576
354.94165	1534135
366.9429	127051480	"Theoretical m/z 366.942951, Mass diff 0 (0.14 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True"
367.9465	14381648
368.93964	86149120
369.94333	9944149
370.93631	16368414
371.94016	1816663
419.94281	2215503
421.94009	1400413

NAME: Flufenacet
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1983.7
PRECURSORMZ: 363.06549
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H13F4N3O2S
INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 54
68.99458	2405859	"Theoretical m/z 68.994663, Mass diff 0 (1.2 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
75.02289	1985338	"Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03851	825961	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
82.02126	448005	"Theoretical m/z 82.021679, Mass diff 0 (0 ppm), Formula H2F2N3"
83.02909	2085901	"Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
84.04432	758634	"Theoretical m/z 84.044389, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
84.0933	817276	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
89.03849	422640	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05417	480702	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
94.02126	394571	"Theoretical m/z 94.02133, Mass diff 0 (0.75 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False"
95.02906	4055182	"Theoretical m/z 95.029155, Mass diff 0 (1 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
96.00546	4117724	"Theoretical m/z 96.005558, Mass diff 0 (1.02 ppm), SMILES FC(F)(F)C=N, Annotation [C2H2F3N-H]+, Rule of HR True"
96.03686	932718	"Theoretical m/z 96.03698, Mass diff 0 (1.25 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False"
97.04476	1788443	"Theoretical m/z 97.044805, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F+H]+, Rule of HR True"
109.04474	4147387	"Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
110.03997	2356412	"Theoretical m/z 110.04005, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-H]+, Rule of HR True"
111.04778	3086445	"Theoretical m/z 111.047875, Mass diff 0 (0.86 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN]+, Rule of HR False"
112.05556	695240	"Theoretical m/z 112.0557, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN+H]+, Rule of HR True"
112.96658	820022	"Theoretical m/z 112.966729, Mass diff 0 (1.32 ppm), SMILES FC(F)(F)CS, Annotation [C2H3F3S-3H]+, Rule of HR True"
113.03963	727568	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
115.05412	453320	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06973	363704	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
121.03213	956484	"Theoretical m/z 121.032326, Mass diff 0 (0 ppm), Formula C4H9O2S"
122.03992	19061436	"Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
123.01628	29383642	"Theoretical m/z 123.01646, Mass diff 0 (1.46 ppm), SMILES FC(F)(F)C=NN=C, Annotation [C3H3F3N2-H]+, Rule of HR True"
123.04766	17501984	"Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S"
124.05554	7662666	"Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
125.05897	445801
128.98531	475652
135.04771	1270796	"Theoretical m/z 135.047878, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-4H]+, Rule of HR False"
136.05559	25089632	"Theoretical m/z 136.055703, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-3H]+, Rule of HR True"
137.02699	5897100	"Theoretical m/z 137.027136, Mass diff 0 (1.07 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-2H]+, Rule of HR False"
138.0348	3727725	"Theoretical m/z 138.034961, Mass diff 0 (1.17 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-H]+, Rule of HR True"
138.07117	10043666	"Theoretical m/z 138.071354, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-H]+, Rule of HR True"
139.0746	801008
150.07127	1521058	"Theoretical m/z 150.071903, Mass diff 0 (0 ppm), Formula C9H9FN"
151.04269	1699024	"Theoretical m/z 151.042792, Mass diff 0 (0.67 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-2H]+, Rule of HR False"
151.07902	36125540
152.05041	8870715	"Theoretical m/z 152.050617, Mass diff 0 (1.36 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
153.09457	2215945	"Theoretical m/z 153.094834, Mass diff 0 (1.73 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN]+, Rule of HR False"
154.98828	579110	"Theoretical m/z 154.988523, Mass diff 0 (1.57 ppm), SMILES FC(F)(F)C1=NN=CS1, Annotation [C3HF3N2S+H]+, Rule of HR True"
169.97542	491365
170.98326	973378	"Theoretical m/z 170.983442, Mass diff 0 (1.07 ppm), SMILES FC(F)(F)C1=NN=C(O)S1, Annotation [C3HF3N2OS+H]+, Rule of HR True"
180.08177	534892
182.98335	6314120	"Theoretical m/z 182.983448, Mass diff 0 (0.53 ppm), SMILES FC(F)(F)C1=NN=C(OC)S1, Annotation [C4H3F3N2OS-H]+, Rule of HR True"
183.99114	766850
184.97922	373121
193.08958	535489
194.09744	819553	"Theoretical m/z 194.097568, Mass diff 0 (0.66 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
209.99423	3366347	"Theoretical m/z 209.994892, Mass diff 0 (0 ppm), Formula C5H3F3N3OS"
210.97816	29692308	"Theoretical m/z 210.978366, Mass diff 0 (0.98 ppm), SMILES O=CCOC1=NN=C(C(F)(F)F)S1, Annotation [C5H3F3N2O2S-H]+, Rule of HR True"
211.98164	1752375
212.97389	1390811
321.01868	655355

NAME: Mefenacet
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2584.7
PRECURSORMZ: 298.07681
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H14N2O2S
INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
INCHI: 
SMILES: CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 34
77.03854	9911940	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04638	2854584	"Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05419	4362890	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
90.03384	1422298	"Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
91.0542	13867099	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05754	1650893
93.06986	1244081	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
96.00275	1172523
103.05417	1019380	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.04942	4766652	"Theoretical m/z 104.049472, Mass diff 0 (0.5 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-H]+, Rule of HR True"
105.05729	9626220	"Theoretical m/z 105.057303, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
106.06509	9434674	"Theoretical m/z 106.065128, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True"
107.07289	3519172	"Theoretical m/z 107.072953, Mass diff 0 (0.59 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
109.01062	4782282	"Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
118.06502	5698128	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
119.08547	1620257	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.0807	19676182	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.10107	1713179	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
122.00579	1256957	"Theoretical m/z 122.005899, Mass diff 0 (0.89 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True"
123.01362	1246112
134.05994	3095284	"Theoretical m/z 134.060047, Mass diff 0 (0.8 ppm), SMILES O=CN(C1=CC=CC=C1)C, Annotation [C8H9NO-H]+, Rule of HR True"
135.01358	949271
136.02148	31541668	"Theoretical m/z 136.021543, Mass diff 0 (0.47 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True"
137.02481	2533103
138.01724	1434721
147.06781	2978532	"Theoretical m/z 147.067862, Mass diff 0 (0.35 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-2H]+, Rule of HR False"
148.07555	6143927	"Theoretical m/z 148.075687, Mass diff 0 (0.93 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
150.00072	2031417	"Theoretical m/z 150.000812, Mass diff 0 (0.61 ppm), SMILES OC2=NC1=CC=CC=C1S2, Annotation [C7H5NOS-H]+, Rule of HR True"
151.00856	1882259
164.01634	3960766	"Theoretical m/z 164.016468, Mass diff 0 (0.78 ppm), SMILES N=2C1=CC=CC=C1SC=2OC, Annotation [C8H7NOS-H]+, Rule of HR True"
191.00372	2454418
192.01122	93661608	"Theoretical m/z 192.011371, Mass diff 0 (0.79 ppm), SMILES O=CCOC2=NC1=CC=CC=C1S2, Annotation [C9H7NO2S-H]+, Rule of HR True"
193.01466	9199599
194.00702	4554545

NAME: Methoprotryne
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2207.7
PRECURSORMZ: 271.14609
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H21N5OS
INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)NC1=NC(=NC(=N1)NCCCOC)SC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 56
68.02429	3237640	"Theoretical m/z 68.024322, Mass diff 0 (0.46 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
69.04467	1980843	"Theoretical m/z 69.044725, Mass diff 0 (0.79 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
74.00584	1805669	"Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
83.06033	1759297	"Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
84.98547	1185018	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
91.05421	1017056	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
99.00109	1916721	"Theoretical m/z 99.001146, Mass diff 0 (0.56 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S-3H]+, Rule of HR True"
103.03242	1646691	"Theoretical m/z 103.032446, Mass diff 0 (0.25 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S+H]+, Rule of HR True"
104.53618	1280731
110.07122	1047715	"Theoretical m/z 110.071275, Mass diff 0 (0.5 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
111.06647	2805160	"Theoretical m/z 111.067071, Mass diff 0 (0 ppm), Formula C4H7N4"
116.0276	1452935	"Theoretical m/z 116.027691, Mass diff 0 (0.78 ppm), SMILES N=C(N=CN)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
123.06644	1248443	"Theoretical m/z 123.066527, Mass diff 0 (0.71 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-5H]+, Rule of HR True"
124.06157	1225469
125.06952	2271818
141.02286	1564597	"Theoretical m/z 141.022937, Mass diff 0 (0.55 ppm), SMILES N1=CN=C(N=C1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
142.04334	1918782	"Theoretical m/z 142.043344, Mass diff 0 (0.03 ppm), SMILES N=C(N=CNC(C)C)S, Annotation [C5H11N3S-3H]+, Rule of HR True"
151.09773	1099862	"Theoretical m/z 151.097823, Mass diff 0 (0.62 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True"
152.09303	1897605	"Theoretical m/z 152.093067, Mass diff 0 (0.24 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
156.03372	7881362	"Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
156.04629	3267294	"Theoretical m/z 156.046418, Mass diff 0 (0.82 ppm), SMILES N=1C=NC(=NC=1NC)SC, Annotation [C5H8N4S]+, Rule of HR False"
157.04176	2238600	"Theoretical m/z 157.041672, Mass diff 0 (0.56 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S]+, Rule of HR False"
158.04945	5333777	"Theoretical m/z 158.049498, Mass diff 0 (0.3 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S+H]+, Rule of HR True"
167.03853	3476070	"Theoretical m/z 167.038598, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-3H]+, Rule of HR True"
167.11647	1715341	"Theoretical m/z 167.116547, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5]+, Rule of HR False"
169.05418	3357100	"Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True"
170.04941	16538437	"Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S-H]+, Rule of HR True"
171.05718	13720702	"Theoretical m/z 171.057313, Mass diff 0 (0.78 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S]+, Rule of HR False"
172.06044	1454175
180.12428	2188352	"Theoretical m/z 180.124363, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NCC)NC(C)C, Annotation [C8H15N5-H]+, Rule of HR True"
182.0495	2520994	"Theoretical m/z 182.049493, Mass diff 0 (0.04 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
184.06512	19747858	"Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True"
185.06847	1640332
196.06514	10009453	"Theoretical m/z 196.065133, Mass diff 0 (0.03 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True"
197.08553	1393282	"Theoretical m/z 197.08554, Mass diff 0 (0.05 ppm), SMILES N(=CSC)C(=NCNC(C)C)NC, Annotation [C8H18N4S-5H]+, Rule of HR True"
198.08072	16135952	"Theoretical m/z 198.080783, Mass diff 0 (0.32 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True"
199.08856	5603662	"Theoretical m/z 199.088609, Mass diff 0 (0.24 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S]+, Rule of HR False"
200.09634	12864764	"Theoretical m/z 200.096434, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S+H]+, Rule of HR True"
201.09956	1093345
210.08072	1672255	"Theoretical m/z 210.080789, Mass diff 0 (0.33 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True"
212.09636	25203208	"Theoretical m/z 212.096439, Mass diff 0 (0.37 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S-H]+, Rule of HR True"
213.10429	16322186	"Theoretical m/z 213.104264, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S]+, Rule of HR False"
214.07558	7220538	"Theoretical m/z 214.075702, Mass diff 0 (0.57 ppm), SMILES N=1C(=NC(=NC=1NCCCOC)S)N, Annotation [C7H13N5OS-H]+, Rule of HR True"
224.09634	14646181	"Theoretical m/z 224.096444, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCC, Annotation [C9H17N5S-3H]+, Rule of HR True"
225.09969	1583058
226.11198	18376224	"Theoretical m/z 226.112095, Mass diff 0 (0.51 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S-H]+, Rule of HR True"
227.11526	1665484
238.11202	1754669	"Theoretical m/z 238.112642, Mass diff 0 (0 ppm), Formula C10H16N5S"
240.12758	18078464	"Theoretical m/z 240.127735, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCC, Annotation [C10H19N5S-H]+, Rule of HR True"
241.13609	4122948
242.12337	1217556
256.12244	99327616	"Theoretical m/z 256.122669, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCCOC, Annotation [C10H19N5OS-H]+, Rule of HR True"
257.12598	8494043
258.11822	3980798
270.13815	1037804	"Theoretical m/z 270.138856, Mass diff 0 (0 ppm), Formula C11H20N5OS"
271.14609	1697297	"Theoretical m/z 271.146119, Mass diff 0 (0.11 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCCOC, Annotation [C11H21N5OS]+, Rule of HR False"

NAME: Metribuzin
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1876.1
PRECURSORMZ: 214.0882
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H14N4OS
INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C1=NN=C(N(C1=O)N)SC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 33
67.05419	801538	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
69.0083	667030	"Theoretical m/z 69.00834, Mass diff 0 (0.58 ppm), SMILES O=CC=NN, Annotation [C2H4N2O-3H]+, Rule of HR True"
69.06983	1162671	"Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
74.00584	2005692	"Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
81.06986	672590	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.06508	4658182	"Theoretical m/z 82.065125, Mass diff 0 (-0.54 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True"
83.08547	697491	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
87.99635	1226043	"Theoretical m/z 87.996393, Mass diff 0 (0.48 ppm), SMILES N=C(NN)S, Annotation [CH5N3S-3H]+, Rule of HR True"
89.01673	2175450	"Theoretical m/z 89.016796, Mass diff 0 (0.74 ppm), SMILES N=C(N)SC, Annotation [C2H6N2S-H]+, Rule of HR True"
103.01981	1491654	"Theoretical m/z 103.019865, Mass diff 0 (0.54 ppm), SMILES N=C(NN)SC, Annotation [C2H7N3S-2H]+, Rule of HR False"
108.0443	754066	"Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
110.06	3538339	"Theoretical m/z 110.060037, Mass diff 0 (0.34 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
111.06778	1006754	"Theoretical m/z 111.067862, Mass diff 0 (0.74 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-2H]+, Rule of HR False"
114.03716	647022	"Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
114.99599	2333842	"Theoretical m/z 114.996057, Mass diff 0 (0.58 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
128.02757	2936982	"Theoretical m/z 128.028243, Mass diff 0 (0 ppm), Formula C4H6N3S"
144.04634	5106646	"Theoretical m/z 144.04831, Mass diff 0.001 (0 ppm), Formula C6H10NOS"
150.06609	720383	"Theoretical m/z 150.066186, Mass diff 0 (0.64 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-3H]+, Rule of HR True"
151.07391	1992911
152.08179	766927	"Theoretical m/z 152.081836, Mass diff 0 (0.3 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-H]+, Rule of HR True"
153.04797	1845811	"Theoretical m/z 153.048644, Mass diff 0 (0 ppm), Formula C7H9N2S"
154.0432	1285874	"Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
170.07484	744977	"Theoretical m/z 170.07464, Mass diff 0 (1.18 ppm), SMILES N(N=C(N)SC)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
171.06978	4384938	"Theoretical m/z 171.069894, Mass diff 0 (0.67 ppm), SMILES N(N=C(NN)S)=CC(C)(C)C, Annotation [C6H14N4S-3H]+, Rule of HR True"
172.04121	682222
182.03812	5648458	"Theoretical m/z 182.038263, Mass diff 0 (0.78 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-3H]+, Rule of HR True"
183.0416	674473
184.05385	626962	"Theoretical m/z 184.053913, Mass diff 0 (0.34 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-H]+, Rule of HR True"
185.08546	1371681	"Theoretical m/z 185.085534, Mass diff 0 (0.4 ppm), SMILES N(N=C(NN)SC)=CC(C)(C)C, Annotation [C7H16N4S-3H]+, Rule of HR True"
196.05399	825545	"Theoretical m/z 196.054458, Mass diff 0 (0 ppm), Formula C8H10N3OS"
198.06944	59767564	"Theoretical m/z 198.069553, Mass diff 0 (0.57 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)SC, Annotation [C8H13N3OS-H]+, Rule of HR True"
199.07274	7960546
200.065	2721404

NAME: Prometryn
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1894.1
PRECURSORMZ: 241.13536
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5S
INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)NC1=NC(=NC(=N1)SC)NC(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 55
68.0243	4663041	"Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3"
69.04468	4885187	"Theoretical m/z 69.044725, Mass diff 0 (0.65 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
74.00586	2434556	"Theoretical m/z 74.005893, Mass diff 0 (0.45 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
83.06033	2455075	"Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
84.98547	2802096	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
91.05421	1435098	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.01961	1485381	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
94.03994	3073549	"Theoretical m/z 94.040522, Mass diff 0 (0 ppm), Formula C4H4N3"
95.03519	1454417	"Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4"
99.0011	1505298	"Theoretical m/z 99.001146, Mass diff 0 (0.46 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
100.00895	1210374
102.01202	1066587	"Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
105.54401	7329300
110.07125	4874787	"Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
111.0539	8469886
112.06168	965425	"Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5"
116.02763	2652706	"Theoretical m/z 116.027691, Mass diff 0 (0.52 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
117.04802	1787933	"Theoretical m/z 117.048644, Mass diff 0 (0 ppm), Formula C4H9N2S"
125.08212	1553684	"Theoretical m/z 125.082177, Mass diff 0 (0.46 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-3H]+, Rule of HR True"
127.00721	2344430	"Theoretical m/z 127.007293, Mass diff 0 (0.65 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
136.06171	1044891	"Theoretical m/z 136.06232, Mass diff 0 (0 ppm), Formula C5H6N5"
137.08211	1214460	"Theoretical m/z 137.082172, Mass diff 0 (0.45 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True"
141.02283	1521055	"Theoretical m/z 141.022937, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
142.04332	5096922	"Theoretical m/z 142.043344, Mass diff 0 (0.17 ppm), SMILES N=C(N=CS)NC(C)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
143.03851	1509114	"Theoretical m/z 143.038587, Mass diff 0 (0.54 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S+H]+, Rule of HR True"
151.09767	964083	"Theoretical m/z 151.097823, Mass diff 0 (1.01 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True"
152.02762	2442048	"Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S"
152.093	6106622	"Theoretical m/z 152.093067, Mass diff 0 (0.44 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
153.10071	955094
156.03369	4671796	"Theoretical m/z 156.033847, Mass diff 0 (1.01 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
157.04161	5455114
157.0542	1713158	"Theoretical m/z 157.054239, Mass diff 0 (0.25 ppm), SMILES N=C(N=C(N)NC(C)C)S, Annotation [C5H12N4S-3H]+, Rule of HR True"
166.10872	3766818	"Theoretical m/z 166.108718, Mass diff 0 (0.01 ppm), SMILES N=C(N=C(N)NCC)NC(C)C, Annotation [C7H17N5-5H]+, Rule of HR True"
167.11652	1286516
169.05418	10233495	"Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True"
171.0566	874144
182.04953	1008481	"Theoretical m/z 182.049493, Mass diff 0 (0.2 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
183.0699	1001339	"Theoretical m/z 183.069889, Mass diff 0 (0.06 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S-H]+, Rule of HR True"
184.06512	84709392	"Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True"
185.0854	11696520	"Theoretical m/z 185.085539, Mass diff 0 (0.75 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S+H]+, Rule of HR True"
186.06079	3904119
198.08076	5564978	"Theoretical m/z 198.080783, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True"
199.08852	24254688
200.09184	2267287
201.08435	1064042
208.15568	889841	"Theoretical m/z 208.156221, Mass diff 0 (0 ppm), Formula C10H18N5"
210.08067	1173850	"Theoretical m/z 210.080789, Mass diff 0 (0.57 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True"
224.09645	1131748	"Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S"
226.11194	45646604	"Theoretical m/z 226.112095, Mass diff 0 (0.68 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)S)NC(C)C, Annotation [C9H17N5S-H]+, Rule of HR True"
227.1151	4563683
228.10759	2150186
240.12764	5354142	"Theoretical m/z 240.128292, Mass diff 0 (0 ppm), Formula C10H18N5S"
241.13536	64465888	"Theoretical m/z 241.13556, Mass diff 0 (0.83 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)SC)NC(C)C, Annotation [C10H19N5S]+, Rule of HR False"
242.13878	7597421
243.13116	2947180

NAME: Propargite_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2426.8
PRECURSORMZ: 350.15448
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H26O4S
INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 44
77.03854	779979	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05419	1498338	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06986	1786534	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05419	2018316	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06987	244543	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.08548	845730	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
105.06986	793528	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04907	4399366	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05241	370940
109.10114	332901	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
115.05417	793520	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06979	802699	"Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
118.07758	275263
119.04905	421262	"Theoretical m/z 119.049142, Mass diff 0 (0.77 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
121.0647	1076980	"Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
129.06976	267886	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.04909	1090078	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
132.05692	905429	"Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
133.06473	508552	"Theoretical m/z 133.064798, Mass diff 0 (0.51 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
134.07248	268502	"Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
135.08029	23095322	"Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
136.08368	2209862
137.09599	316792	"Theoretical m/z 137.096098, Mass diff 0 (0.79 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
145.0647	459215	"Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True"
149.09601	401605	"Theoretical m/z 149.096088, Mass diff 0 (0.52 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
150.10384	1511618
161.09601	630059	"Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
173.09605	6407118	"Theoretical m/z 173.096099, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True"
174.09938	769866
175.11168	943601	"Theoretical m/z 175.111749, Mass diff 0 (0.39 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True"
201.05788	455517	"Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True"
215.14302	903595	"Theoretical m/z 215.143035, Mass diff 0 (0.07 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CCCCC, Annotation [C15H24O-5H]+, Rule of HR True"
231.13788	1473476	"Theoretical m/z 231.137954, Mass diff 0 (0.32 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True"
233.15349	412831	"Theoretical m/z 233.153604, Mass diff 0 (0.49 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True"
246.16138	275709
248.17697	1229712
252.08124	308439
257.22629	625929
298.26538	1492759
299.26819	279422
335.1308	1240146	"Theoretical m/z 335.131158, Mass diff 0 (1.07 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True"
336.13422	277221
350.15448	1752990	"Theoretical m/z 350.154633, Mass diff 0 (0.44 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False"
351.15787	379100

NAME: Propargite_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2429.5
PRECURSORMZ: 350.15442
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H26O4S
INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 38
77.03853	2115179	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05419	3994768	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06985	6227834	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05419	6013970	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06987	1057452	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
95.0855	1864389	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
103.05418	1119646	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06986	1985952	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04907	10050027	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05241	764883
115.05418	1909072	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06979	2358374	"Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
118.07758	720160
119.0491	1078581	"Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
121.06471	2276538	"Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
129.06978	566676	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07765	536101
131.04909	1976360	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
132.05692	1361339	"Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
133.06476	1040249	"Theoretical m/z 133.064798, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
134.07257	551605	"Theoretical m/z 134.072623, Mass diff 0 (0.39 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
135.08029	49002268	"Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
136.08368	4826461
145.06471	975978	"Theoretical m/z 145.064788, Mass diff 0 (0.54 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True"
149.09605	725338	"Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
150.10384	3189173
161.09599	995348	"Theoretical m/z 161.096094, Mass diff 0 (0.64 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
173.09607	11496317	"Theoretical m/z 173.096099, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True"
174.09935	1474590
175.11166	1373165	"Theoretical m/z 175.111749, Mass diff 0 (0.51 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True"
201.05788	763159	"Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True"
231.13791	3823428	"Theoretical m/z 231.137954, Mass diff 0 (0.19 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True"
232.14111	578154
233.15352	914475	"Theoretical m/z 233.153604, Mass diff 0 (0.36 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True"
246.16122	689443
248.17691	2648982
335.13077	1641920	"Theoretical m/z 335.131158, Mass diff 0 (1.16 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True"
350.15442	3318070	"Theoretical m/z 350.154633, Mass diff 0 (0.61 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False"

NAME: Thiofanox
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1214.2
PRECURSORMZ: 216.09338
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H18N2O2S
INCHIKEY: FZSVSABTBYGOQH-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C(=NOC(=O)NC)CSC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 24
75.02605	60416	"Theoretical m/z 75.026294, Mass diff 0 (3.26 ppm), SMILES CCSC, Annotation [C3H8S-H]+, Rule of HR True"
77.0053	4178080	"Theoretical m/z 77.006111, Mass diff 0 (0 ppm), Formula C2H5OS"
78.04639	203694	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.00215	264803
79.05421	120473	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
87.02605	49081	"Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
87.04398	46357	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
89.0385	85096	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
95.01586	1146694	"Theoretical m/z 95.016675, Mass diff 0 (0 ppm), Formula C2H7O2S"
99.04394	55321	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
103.05421	256537	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
119.05223	1899486	"Theoretical m/z 119.053061, Mass diff 0 (0 ppm), Formula C5H11OS"
120.05181	108943
121.0647	93105	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.04709	79867	"Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S"
137.06277	311484	"Theoretical m/z 137.060255, Mass diff -0.003 (0 ppm), Formula C8H9O2"
139.05409	46318	"Theoretical m/z 139.054124, Mass diff -0.001 (0 ppm), Formula C3H11N2O2S"
147.08353	182780	"Theoretical m/z 147.084361, Mass diff 0 (0 ppm), Formula C7H15OS"
161.09917	2048650	"Theoretical m/z 161.100011, Mass diff 0 (0 ppm), Formula C8H17OS"
162.10258	255999
163.09595	84577
229.16202	45048
326.96558	105184
415.03626	53962

NAME: Cyazofamid
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2429.8
PRECURSORMZ: 324.04407
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H13ClN4O2S
INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 65
68.05757	30051
72.08885	21557
75.02291	44336	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
76.03074	24724	"Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
96.09329	68699	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
98.0362	100837	"Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O"
98.10448	52182
101.05969	35187	"Theoretical m/z 101.059708, Mass diff 0 (-0.17 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
102.04636	120422	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
103.05417	590940	"Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
104.06197	159550	"Theoretical m/z 104.062048, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
108.0113	2013884	"Theoretical m/z 108.011379, Mass diff 0 (0.73 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
110.00713	82522
126.03108	46272	"Theoretical m/z 126.032181, Mass diff 0.001 (0 ppm), Formula C3H9ClNO2"
126.06741	71158	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
137.01483	44300	"Theoretical m/z 137.015247, Mass diff 0 (3.04 ppm), SMILES C1=CC=C(C=C1)C=CCl, Annotation [C8H7Cl-H]+, Rule of HR True"
144.05693	57114	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
148.088	47403	"Theoretical m/z 148.087472, Mass diff -0.001 (0 ppm), Formula C8H10N3"
148.12448	73111
153.06973	30191	"Theoretical m/z 153.069227, Mass diff 0 (3.29 ppm), SMILES O=S(=O)(NCC)N(C)C, Annotation [C4H12N2O2S+H]+, Rule of HR True"
154.9716	20188	"Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS"
155.06027	239677	"Theoretical m/z 155.060378, Mass diff 0 (0.7 ppm), SMILES N#CCNCC1=CC=C(C=C1)C, Annotation [C10H12N2-5H]+, Rule of HR True"
157.10114	38775	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
164.02603	206900	"Theoretical m/z 164.026147, Mass diff 0 (0.71 ppm), SMILES NC(=CCl)C1=CC=C(C=C1)C, Annotation [C9H10ClN-3H]+, Rule of HR True"
165.06987	41795	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.02319	21663
166.07762	74544	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
170.07248	39014
179.0854	42134	"Theoretical m/z 179.082053, Mass diff -0.004 (0 ppm), Formula C9H11N2O2"
181.06401	28108	"Theoretical m/z 181.063452, Mass diff 0.001 (3.08 ppm), SMILES N#CC1=NC=C(N1)C2=CC=C(C=C2)C, Annotation [C11H9N3-2H]+, Rule of HR False"
181.0856	50782	"Theoretical m/z 181.085614, Mass diff -0.001 (0 ppm), Formula C5H14ClN4O"
181.10103	72555	"Theoretical m/z 181.097703, Mass diff -0.004 (0 ppm), Formula C9H13N2O2"
185.09599	65187	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
185.13236	21304
189.06988	45771	"Theoretical m/z 189.069774, Mass diff -0.001 (0 ppm), Formula C7H13N2O2S"
191.00096	26266	"Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
191.17926	30623
192.09311	33802
195.04706	62914	"Theoretical m/z 195.044604, Mass diff -0.003 (0 ppm), Formula C13H7O2"
195.08011	21798
199.04224	161760	"Theoretical m/z 199.042035, Mass diff -0.001 (0 ppm), Formula C4H12ClN4OS"
200.04561	24380
205.19524	31504
210.99072	34650
211.07527	27111	"Theoretical m/z 211.075049, Mass diff -0.001 (0 ppm), Formula C9H12ClN4"
212.08301	50252	"Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O"
214.09418	27395	"Theoretical m/z 214.098037, Mass diff 0.003 (0 ppm), Formula C12H12N3O"
214.99512	20626	"Theoretical m/z 214.993353, Mass diff -0.002 (0 ppm), Formula C9H8ClO2S"
216.0323	127328	"Theoretical m/z 216.032306, Mass diff 0 (0.03 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3-H]+, Rule of HR True"
217.04033	283370	"Theoretical m/z 217.040131, Mass diff 0 (0.92 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3]+, Rule of HR False"
217.19499	23481
218.0293	271966	"Theoretical m/z 218.027574, Mass diff -0.002 (0 ppm), Formula C11H8NO2S"
219.03726	79008
219.13796	22666
223.0972	45096	"Theoretical m/z 223.098371, Mass diff 0.001 (0 ppm), Formula C13H11N4"
223.13254	31991
227.07349	135972	"Theoretical m/z 227.069964, Mass diff -0.004 (0 ppm), Formula C9H12ClN4O"
241.08882	35006	"Theoretical m/z 241.085614, Mass diff -0.004 (0 ppm), Formula C10H14ClN4O"
255.12271	33345
324.04407	507207	"Theoretical m/z 324.044221, Mass diff 0 (0.47 ppm), SMILES N#CC2=NC(=C(C1=CC=C(C=C1)C)N2S(=O)(=O)N(C)C)Cl, Annotation [C13H13ClN4O2S]+, Rule of HR False"
341.01776	29535
342.01791	27852
355.06961	31833
415.03693	20381
429.08835	22286

NAME: Ethiprole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2434.5
PRECURSORMZ: 395.79877
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H9Cl2F3N4OS
INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
INCHI: 
SMILES: CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 268
67.05418	8251	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
69.03342	17402	"Theoretical m/z 69.033493, Mass diff 0 (-1.06 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True"
75.02291	36378	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
77.03853	78164	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04638	17703	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.04977	5693
80.06197	10146	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
85.02835	11226
88.05182	24016	"Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O"
89.03852	24315	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
92.06199	13834	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06987	27387	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
93.94124	8717
94.07764	26848	"Theoretical m/z 94.078051, Mass diff 0 (0 ppm), Formula C2H9FN3"
95.0491	16742	"Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
96.05685	16645
96.09328	12804
97.06475	21584	"Theoretical m/z 97.064789, Mass diff 0 (-0.4 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
98.03619	34828	"Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O"
99.04399	11154	"Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3"
99.9823	5766
100.05171	16567	"Theoretical m/z 100.051087, Mass diff -0.001 (0 ppm), Formula C3H6N3O"
100.12007	9856
105.06985	31159	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04909	17709	"Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.0113	68506	"Theoretical m/z 108.00948, Mass diff -0.002 (0 ppm), Formula H5F3NS"
108.09325	16361
109.02848	8606
109.06481	9484	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
110.03622	18730	"Theoretical m/z 110.035437, Mass diff -0.001 (0 ppm), Formula C4H4N3O"
110.10894	16923
112.05177	16815	"Theoretical m/z 112.051087, Mass diff -0.001 (0 ppm), Formula C4H6N3O"
114.06749	43337	"Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O"
114.53461	5719
115.03888	12526	"Theoretical m/z 115.039303, Mass diff 0 (0 ppm), Formula C3H9F2S"
115.05416	24575	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06194	17331	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
118.99783	10528	"Theoretical m/z 118.996689, Mass diff -0.002 (0 ppm), Formula C4H4FOS"
120.05692	7537	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
121.06469	7929	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
123.04389	5804	"Theoretical m/z 123.043749, Mass diff -0.001 (0 ppm), Formula C2H8ClN4"
123.11668	21205
124.07568	9974	"Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
124.12453	13749
126.03115	7884
127.05401	32892	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06192	34718	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
130.07761	37721	"Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3"
132.09325	39481
134.0361	23094	"Theoretical m/z 134.037267, Mass diff 0.001 (0 ppm), Formula C5H9ClNO"
134.07246	32099	"Theoretical m/z 134.072965, Mass diff 0 (0 ppm), Formula C4H9FN3O"
134.9926	10758	"Theoretical m/z 134.993685, Mass diff 0.001 (0 ppm), Formula CH3ClF3N2"
136.08371	8576
137.04169	16548	"Theoretical m/z 137.042496, Mass diff 0 (0 ppm), Formula C8H9S"
137.13237	39172
139.03882	10973	"Theoretical m/z 139.039303, Mass diff 0 (0 ppm), Formula C5H9F2S"
139.05406	17928	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.0752	16400	"Theoretical m/z 139.07346, Mass diff -0.002 (0 ppm), Formula C6H10F3"
139.14801	16844
140.06166	14567	"Theoretical m/z 140.0624, Mass diff 0 (0 ppm), Formula C6H7FN3"
141.06975	21894	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
143.01015	33076	"Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3"
143.08546	21197
146.93822	5065	"Theoretical m/z 146.940445, Mass diff 0.002 (0 ppm), Formula C5HCl2O"
147.08031	18727
148.12456	11841
149.02324	56941	"Theoretical m/z 149.023653, Mass diff 0 (0 ppm), Formula C6H7F2S"
149.13238	56365
150.06749	24260
150.10379	14808
152.06197	26659	"Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
153.06972	18588	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.06023	64218	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
155.97936	13371	"Theoretical m/z 155.979849, Mass diff 0 (0 ppm), Formula C2H4ClFN3S"
156.09329	13530
156.96846	36715	"Theoretical m/z 156.96903, Mass diff 0 (0 ppm), Formula C4H4ClF2S"
157.10106	34565
159.08028	18398
162.14023	19695
163.14796	39454
164.02594	5439	"Theoretical m/z 164.026702, Mass diff 0 (0 ppm), Formula C9H7ClN"
164.15599	14829
164.94885	8132	"Theoretical m/z 164.950106, Mass diff 0.001 (0 ppm), Formula CHClF3N2S"
166.02309	12321	"Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N"
166.07764	5619	"Theoretical m/z 166.078051, Mass diff 0 (0 ppm), Formula C8H9FN3"
166.16708	5279
167.0854	29937
169.06473	10308	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
169.19496	10286
170.07246	18951	"Theoretical m/z 170.072965, Mass diff 0 (0 ppm), Formula C7H9FN3O"
172.08806	6244	"Theoretical m/z 172.087472, Mass diff -0.001 (0 ppm), Formula C10H10N3"
173.09592	19037
174.02461	22540	"Theoretical m/z 174.024571, Mass diff -0.001 (0 ppm), Formula C3H7ClF2N3O"
174.06746	14406
174.10382	10168
175.07527	16660	"Theoretical m/z 175.07346, Mass diff -0.002 (0 ppm), Formula C9H10F3"
175.14809	37589
176.15587	13358
177.16364	8936
177.97896	52324	"Theoretical m/z 177.979163, Mass diff 0 (1.14 ppm), SMILES FC(F)(F)C=1C=CC=C(C=1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False"
178.96464	5710	"Theoretical m/z 178.965756, Mass diff 0.001 (0 ppm), Formula C2H3ClF3N2S"
179.03384	15450	"Theoretical m/z 179.034217, Mass diff 0 (0 ppm), Formula C7H9F2OS"
179.08533	19592
179.17928	14629
180.07742	20150	"Theoretical m/z 180.074857, Mass diff -0.003 (0 ppm), Formula C6H9F3N3"
180.09318	15418
180.18265	6926
180.4794	7547
180.95323	6871	"Theoretical m/z 180.954713, Mass diff 0.001 (0 ppm), Formula C2H2Cl2F3N2"
181.08574	18666	"Theoretical m/z 181.08895, Mass diff 0.003 (0 ppm), Formula C8H10FN4"
181.19476	8153
182.07149	22910	"Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
183.06795	5529	"Theoretical m/z 183.068214, Mass diff 0 (0 ppm), Formula C7H8FN4O"
183.08029	27543
184.08815	10061	"Theoretical m/z 184.087472, Mass diff -0.001 (0 ppm), Formula C11H10N3"
185.02661	22414	"Theoretical m/z 185.027492, Mass diff 0 (0 ppm), Formula C6H3F2N4O"
185.09598	32856
186.0074	13199	"Theoretical m/z 186.007956, Mass diff 0 (0 ppm), Formula CH8ClF3N3S"
186.09935	14324
189.06981	11576	"Theoretical m/z 189.071568, Mass diff 0.001 (0 ppm), Formula C12H10FO"
189.16365	23566
191.17926	24243
191.48015	11399
191.98204	30763	"Theoretical m/z 191.982232, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=CC(N)=C(C=1)Cl, Annotation [C7H5ClF3N-3H]+, Rule of HR True"
193.19507	12843
193.97964	15046	"Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN"
195.04723	13025	"Theoretical m/z 195.048228, Mass diff 0 (0 ppm), Formula C8H5F2N4"
195.08012	18293
196.12466	19639
196.98491	13065	"Theoretical m/z 196.986013, Mass diff 0.001 (0 ppm), Formula C3H6Cl2F3N2"
197.09586	5694
198.10362	12832
200.10394	9185
201.03508	20126	"Theoretical m/z 201.03547, Mass diff 0 (0 ppm), Formula C4H8ClF2N4O"
201.09085	9123
201.16367	6199
203.98238	8865	"Theoretical m/z 203.982238, Mass diff 0 (0.7 ppm), SMILES FC(F)(F)C=1C=CC(NC)=C(C=1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True"
205.47783	10370
205.9794	14342	"Theoretical m/z 205.979752, Mass diff 0 (0 ppm), Formula C13HClN"
209.08073	17976	"Theoretical m/z 209.082721, Mass diff 0.001 (0 ppm), Formula C12H9N4"
209.13245	7875
209.22617	6387
210.10358	15653
210.99071	11001	"Theoretical m/z 210.990828, Mass diff 0 (0 ppm), Formula C6H6ClF2N2S"
212.08308	22801	"Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O"
212.94784	141265	"Theoretical m/z 212.948017, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C1=CC(=CC(=C1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
214.94481	112472	"Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2"
215.94792	6780
216.94215	11851
217.19514	15494
218.02919	8369	"Theoretical m/z 218.029656, Mass diff 0 (0 ppm), Formula C8H7ClF2N3"
220.04002	15624	"Theoretical m/z 220.04078, Mass diff 0 (0 ppm), Formula C9H9F3NS"
220.12445	10841
221.15289	12257
223.13278	6041
225.04279	34269
225.11324	20629
226.99532	16833	"Theoretical m/z 226.994886, Mass diff 0 (1.91 ppm), SMILES FC(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H6Cl2F2N2+H]+, Rule of HR True"
227.12775	9056
227.17941	5917
227.95874	65902	"Theoretical m/z 227.958912, Mass diff 0 (0.75 ppm), SMILES FC(F)(F)C1=CC(=C(N)C(=C1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
228.09311	14137
229.95586	40288	"Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N"
230.13007	14369
230.20316	12656
230.93016	14276	"Theoretical m/z 230.93104, Mass diff 0 (0 ppm), Formula C3H2Cl2FN4OS"
233.15356	13385
234.08873	21180	"Theoretical m/z 234.084279, Mass diff -0.005 (0 ppm), Formula C12H10F2N3"
235.0964	7907
236.08307	8524
238.09848	12764
239.08525	9559
240.11415	6509
240.95404	47887	"Theoretical m/z 240.954172, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
241.089	12343	"Theoretical m/z 241.08895, Mass diff -0.001 (0 ppm), Formula C13H10FN4"
241.19461	5302
242.01894	10477	"Theoretical m/z 242.019964, Mass diff 0 (0 ppm), Formula C9H6F2N3OS"
242.9514	26728	"Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2"
245.00656	6154	"Theoretical m/z 245.007506, Mass diff 0 (0 ppm), Formula C11F3N4"
248.98863	8799	"Theoretical m/z 248.988936, Mass diff 0 (0 ppm), Formula C11H6ClN2OS"
249.98798	6779
252.96419	8271
254.96953	117947	"Theoretical m/z 254.969812, Mass diff 0 (1.11 ppm), SMILES FC(F)(F)C1=CC(=C(NCN)C(=C1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
255.12251	7095
255.9252	14483	"Theoretical m/z 255.920221, Mass diff -0.006 (0 ppm), Formula C7H2Cl2F2NOS"
256.9667	73188	"Theoretical m/z 256.967328, Mass diff 0 (0 ppm), Formula C13H3Cl2N2"
258.12503	11525
258.96399	10241
262.13477	8431
262.96524	24757	"Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
265.01968	21852	"Theoretical m/z 265.020237, Mass diff 0 (0 ppm), Formula C12H10ClN2OS"
266.9989	13915	"Theoretical m/z 267.001583, Mass diff 0.002 (0 ppm), Formula C8H7Cl2F2N4"
267.15839	5695
268.05695	19740
269.97833	7786
271.24185	6069
273.25738	15766
276.28122	7082
281.05102	14507
281.17407	5387
282.05014	7842
283.24194	5694
289.97601	40117	"Theoretical m/z 289.976655, Mass diff 0 (0 ppm), Formula C10H4ClF3N3S"
290.29681	8170
291.0669	29614
291.30481	6004
291.97293	11430
292.07498	16999
293.17426	5804
299.06171	8419	"Theoretical m/z 299.057827, Mass diff -0.004 (0 ppm), Formula C12H10F3N4S"
301.01419	29016	"Theoretical m/z 301.013769, Mass diff -0.001 (0 ppm), Formula C8H9ClF3N4OS"
303.01135	10693	"Theoretical m/z 303.012007, Mass diff 0.001 (2.17 ppm), SMILES O=S(C1=CN(N=C1C)C2=C(C=CC=C2Cl)Cl)CC, Annotation [C12H12Cl2N2OS+H]+, Rule of HR True"
304.31116	6187
314.29718	14867
314.97134	61315	"Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S"
316.98697	68774	"Theoretical m/z 316.987554, Mass diff 0 (0 ppm), Formula C11H5ClF3N4S"
318.05374	33849
318.32812	23101
318.98297	17041
319.05713	11382
323.86356	7073
323.93741	5356	"Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S"
324.98657	26952
325.04703	7858
326.04077	12746
327.04462	8936
328.96188	5581	"Theoretical m/z 328.963207, Mass diff 0.001 (4.04 ppm), SMILES N#CC1=NN(C=C1S(=O)C)C=2C=CC(=CC=2Cl)C(F)(F)F, Annotation [C12H7ClF3N3OS-4H]+, Rule of HR False"
331.97388	15146
332.99124	13839
343.01477	13421
344.34369	11228
344.97595	14924
346.35904	5398
348.01459	11585
348.95126	7209	"Theoretical m/z 348.952381, Mass diff 0.001 (3.21 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-H]+, Rule of HR True"
350.94784	78527	"Theoretical m/z 350.949363, Mass diff 0.002 (4.34 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
351.9556	130410	"Theoretical m/z 351.957188, Mass diff 0.002 (4.51 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-7H]+, Rule of HR True"
352.94449	70746
353.95276	68200
355.06955	19875
355.94995	17639
366.94287	503779	"Theoretical m/z 366.942951, Mass diff 0 (0.22 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True"
367.95023	107553
368.93976	306247
369.94724	60288
370.93658	67303
374.94784	13049	"Theoretical m/z 374.948582, Mass diff 0 (0 ppm), Formula C13H4Cl2F3N4S"
375.03299	8405
379.987	73639
380.9902	9782
381.98355	74322
382.97382	8376	"Theoretical m/z 382.974256, Mass diff 0 (1.14 ppm), SMILES N#CC1=NN(C(N)=C1S(=O)C)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C12H7Cl2F3N4OS+H]+, Rule of HR True"
387.04834	18275
388.96353	6253
391.96817	9891
393.80261	5670
393.95337	15791
395.79877	5074
400.98456	16383
404.05106	8681
405.05951	37246
406.06262	6070
417.97055	5182
461.96039	20288
511.957	14056
512.94397	30264
513.95032	8412
593.14746	5786

NAME: Pyridaben
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2723.8
PRECURSORMZ: 364.13681
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H25ClN2OS
INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 26
91.05423	15805347	"Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
104.06203	3091632	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06988	32289046	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
106.07323	2759501
107.0855	3402150	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
115.05421	12360427	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06203	4112411	"Theoretical m/z 116.062054, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
117.06982	35381592	"Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
118.07314	3237754
119.0855	40019084	"Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
120.08884	3391971
128.06198	2307975	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06978	2457736	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.08551	10867861	"Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.09331	16957646	"Theoretical m/z 132.093344, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
133.09668	2190573
145.1012	4439682	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
147.11674	201206656	"Theoretical m/z 147.116825, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
148.11998	22855752
217.01971	5143012	"Theoretical m/z 217.019687, Mass diff 0 (0.1 ppm), SMILES O=C1C(=C(C=NN1C(C)C)SC)Cl, Annotation [C8H11ClN2OS-H]+, Rule of HR True"
308.07434	6999645
309.08221	30285038	"Theoretical m/z 309.082289, Mass diff 0 (0.25 ppm), SMILES O=C1NN=CC(=C1Cl)SCC2=CC=C(C=C2)C(C)(C)C, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
310.08536	7027391
311.07904	10965325
364.13681	6205225	"Theoretical m/z 364.137055, Mass diff 0 (0.67 ppm), SMILES O=C1C(=C(C=NN1C(C)(C)C)SCC2=CC=C(C=C2)C(C)(C)C)Cl, Annotation [C19H25ClN2OS]+, Rule of HR False"
366.13388	2148228

NAME: Thiabendazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2074.2
PRECURSORMZ: 201.03538
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H7N3S
INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT:  
Num Peaks: 26
83.99023	286339	"Theoretical m/z 83.990245, Mass diff 0 (0.18 ppm), SMILES N=1C=CSC=1, Annotation [C3H3NS-H]+, Rule of HR True"
85.10114	313117
90.03381	783227	"Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True"
91.05419	405700	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.062	289787
103.05416	890463	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
111.00108	451105	"Theoretical m/z 111.001148, Mass diff 0 (0.61 ppm), SMILES N=CC=1N=CSC=1, Annotation [C4H4N2S-H]+, Rule of HR True"
120.00273	260949
129.04462	1976297	"Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True"
130.05249	3026370
131.08543	250161
134.00577	249516	"Theoretical m/z 134.006445, Mass diff 0 (0 ppm), Formula C7H4NS"
142.05249	568322
143.08545	439695
146.00581	546244	"Theoretical m/z 146.006445, Mass diff 0 (0 ppm), Formula C8H4NS"
147.01358	395850
147.08031	407355
156.05543	247921	"Theoretical m/z 156.055627, Mass diff 0 (1.26 ppm), SMILES N(=C)CC1=NC2=CC=CC=C2(N1), Annotation [C9H9N3-3H]+, Rule of HR True"
173.01685	1079083	"Theoretical m/z 173.016794, Mass diff 0 (0.33 ppm), SMILES N1=C(C=CS)NC2=CC=CC=C12, Annotation [C9H8N2S-3H]+, Rule of HR True"
174.02457	24686134
175.02783	2623701
176.02028	1179335
200.02763	478625	"Theoretical m/z 200.028243, Mass diff 0 (0 ppm), Formula C10H6N3S"
201.03538	22162788	"Theoretical m/z 201.035523, Mass diff 0 (0.71 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3(N2), Annotation [C10H7N3S]+, Rule of HR False"
202.03867	2508878
203.03108	1102010

NAME: Tricyclazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2214.6
PRECURSORMZ: 189.0354
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C9H7N3S
INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=C2C(=CC=C1)SC3=NN=CN23
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 38
68.97929	132151	"Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
77.03853	166212	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04639	143880	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
81.98711	116148
84.00279	162648
89.03853	225323	"Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.03382	193373	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
92.062	342648
94.99494	128163	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
95.0491	136932
103.05415	133537	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
108.00272	206245
109.01059	392284	"Theoretical m/z 109.010646, Mass diff 0 (0.52 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
118.05244	1260426	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
119.99023	155623	"Theoretical m/z 119.990795, Mass diff 0 (0 ppm), Formula C6H2NS"
121.01054	536411	"Theoretical m/z 121.010644, Mass diff 0 (0.86 ppm), SMILES C1=CC(=CC(=C1)S)C, Annotation [C7H8S-3H]+, Rule of HR True"
121.0647	372590
122.00577	325165	"Theoretical m/z 122.006445, Mass diff 0 (0 ppm), Formula C6H4NS"
131.07291	275310
131.08545	207716
132.08073	131971
134.00577	489349	"Theoretical m/z 134.005899, Mass diff 0 (0.96 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-3H]+, Rule of HR True"
135.01358	2071023
136.02147	410656	"Theoretical m/z 136.021549, Mass diff 0 (0.58 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-H]+, Rule of HR True"
137.00943	179777
147.00099	490442	"Theoretical m/z 147.001138, Mass diff 0 (1.01 ppm), SMILES N=C2NC1=CC=CC=C1S2, Annotation [C7H6N2S-3H]+, Rule of HR True"
161.01671	5690436	"Theoretical m/z 161.016794, Mass diff 0 (0.52 ppm), SMILES N=C2NC1=C(C=CC=C1S2)C, Annotation [C8H8N2S-3H]+, Rule of HR True"
162.02444	3856141
163.0124	253311
163.0278	508972
164.02029	272237
180.03508	1148344
189.0354	11099582	"Theoretical m/z 189.035523, Mass diff 0 (0.65 ppm), SMILES N=1N=C3N(C=1)C2=C(C=CC=C2S3)C, Annotation [C9H7N3S]+, Rule of HR False"
190.03871	1110574
191.03117	498743
221.08437	118639
225.04279	116388
429.08874	158445

NAME: Simetryn
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1890.9
PRECURSORMZ: 213.104
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C8H15N5S
INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
INCHI: 
SMILES: CCNC1=NC(=NC(=N1)SC)NCC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 50
68.02428	5301770	"Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
69.04464	1326294	"Theoretical m/z 69.044725, Mass diff 0 (1.23 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
71.0603	1538445	"Theoretical m/z 71.060375, Mass diff 0 (1.05 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
74.00583	1437002	"Theoretical m/z 74.005893, Mass diff 0 (0.86 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
84.98544	2908110	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
91.52832	1749181
93.01952	1264586	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
96.05552	7523309	"Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
97.06334	1806246
99.00104	1700794	"Theoretical m/z 99.001146, Mass diff 0 (1.07 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
100.00885	1178503
103.03235	3063134	"Theoretical m/z 103.032446, Mass diff 0 (0.93 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
111.06641	4029178	"Theoretical m/z 111.066522, Mass diff 0 (1.01 ppm), SMILES N=C(N=CN)NCC, Annotation [C4H10N4-3H]+, Rule of HR True"
113.01662	1213284	"Theoretical m/z 113.016791, Mass diff 0 (1.52 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-5H]+, Rule of HR True"
115.05412	845794
122.07105	1383820	"Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3"
123.06634	3063608	"Theoretical m/z 123.066524, Mass diff 0 (1.5 ppm), SMILES N=1C=NC(=NC=1)NCC, Annotation [C5H8N4-H]+, Rule of HR True"
124.08672	1066547	"Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
128.02753	3319334	"Theoretical m/z 128.027693, Mass diff 0 (1.27 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
137.08205	3039108	"Theoretical m/z 137.082721, Mass diff 0 (0 ppm), Formula C6H9N4"
138.07727	6431748	"Theoretical m/z 138.077427, Mass diff 0 (1.13 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
139.08507	2567809
140.0929	1579200	"Theoretical m/z 140.093077, Mass diff 0 (1.26 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True"
142.03067	1518133
149.08202	1086193	"Theoretical m/z 149.082721, Mass diff 0 (0 ppm), Formula C7H9N4"
152.09294	5008555	"Theoretical m/z 152.093067, Mass diff 0 (0.83 ppm), SMILES N1=CN=C(N=C1NC)NCC, Annotation [C6H11N5-H]+, Rule of HR True"
153.0963	877431
155.03839	22592358	"Theoretical m/z 155.038593, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True"
156.03352	2989869	"Theoretical m/z 156.033847, Mass diff 0 (2.1 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
157.0415	2777219
166.10864	1246894	"Theoretical m/z 166.108722, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=NC=1NCC)NCC, Annotation [C7H13N5-H]+, Rule of HR True"
167.11642	4123798
170.04933	23396956	"Theoretical m/z 170.049488, Mass diff 0 (0.93 ppm), SMILES N1=C(N=C(N=C1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
171.05255	2236695
171.06961	1136092	"Theoretical m/z 171.069899, Mass diff 0 (1.69 ppm), SMILES N1=CN=C(N=C1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True"
172.0451	1037854
175.1116	1430070
177.09084	1533774
180.12419	3837925	"Theoretical m/z 180.12492, Mass diff 0 (0 ppm), Formula C8H14N5"
185.07282	11778116
186.07616	809268
189.12718	1546306
196.07754	1672238
198.08061	12631119	"Theoretical m/z 198.080783, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NCC)S)NCC, Annotation [C7H13N5S-H]+, Rule of HR True"
205.08585	2464707
212.09633	7568302	"Theoretical m/z 212.096991, Mass diff 0 (0 ppm), Formula C8H14N5S"
213.10403	80881376	"Theoretical m/z 213.104264, Mass diff 0 (1.1 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)NCC, Annotation [C8H15N5S]+, Rule of HR False"
214.10725	8063588
215.09985	3856621
217.15849	1351020

NAME: Sulfentrazone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2507.8
PRECURSORMZ: 385.98114
PRECURSORTYPE: [M-CH3]+.
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H10Cl2F2N4O3S
INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 115
71.08549	557891	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
74.00361	467181	"Theoretical m/z 74.003671, Mass diff 0 (0.82 ppm), SMILES O=CNCF, Annotation [C2H4FNO-3H]+, Rule of HR True"
75.01029	375950
76.01815	814341
78.9848	306842	"Theoretical m/z 78.984829, Mass diff 0 (0.36 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True"
84.98387	344800	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
85.10115	815174
85.97912	381334	"Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN"
88.0181	527646	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
92.03059	1192734	"Theoretical m/z 92.030633, Mass diff 0 (0.47 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
96.98393	821851	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.97919	304365	"Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
98.98082	278786
99.11675	237546
101.0134	1694055	"Theoretical m/z 101.013973, Mass diff 0 (0 ppm), Formula C6HN2"
103.02903	1113800	"Theoretical m/z 103.029623, Mass diff 0 (0 ppm), Formula C6H3N2"
106.94493	390109	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
108.94192	257934
109.97916	4839002	"Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
110.98692	699361	"Theoretical m/z 110.987377, Mass diff 0 (0 ppm), Formula HClFN4"
111.97617	1977182	"Theoretical m/z 111.976558, Mass diff 0 (0 ppm), Formula C2HClF2N"
112.98998	978263	"Theoretical m/z 112.990651, Mass diff 0 (0 ppm), Formula C4H2ClN2"
114.03377	250977	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
114.0675	251516	"Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
114.98707	260878
118.94502	297177	"Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2"
122.99956	234495	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
123.99484	1358908	"Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
125.99178	691132	"Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N"
125.99784	256749	"Theoretical m/z 125.997989, Mass diff 0 (0 ppm), Formula C8NO"
127.98965	659915	"Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
133.95581	271801	"Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N"
136.99004	4692307	"Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
137.99785	840082	"Theoretical m/z 137.997989, Mass diff 0 (0 ppm), Formula C9NO"
138.98704	2299269	"Theoretical m/z 138.987457, Mass diff 0 (0 ppm), Formula C3H2ClF2N2"
139.0056	657030	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
139.99486	272110	"Theoretical m/z 139.994795, Mass diff -0.001 (0 ppm), Formula C6F2NO"
145.10109	634058
145.9558	7225264	"Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
146.95914	443818
147.95279	4636786	"Theoretical m/z 147.953236, Mass diff 0 (0 ppm), Formula C2H2Cl2F2N"
148.95618	265820
149.9499	717142
155.00055	1507119	"Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
156.99768	528836	"Theoretical m/z 156.99842, Mass diff 0 (0 ppm), Formula C4H2FN4S"
157.95578	1403172	"Theoretical m/z 157.95588, Mass diff 0 (0.64 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
158.96352	355881	"Theoretical m/z 158.963706, Mass diff 0 (1.17 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False"
159.95282	1085888	"Theoretical m/z 159.953236, Mass diff 0 (0 ppm), Formula C3H2Cl2F2N"
160.96675	545598	"Theoretical m/z 160.967328, Mass diff 0 (0 ppm), Formula C5H3Cl2N2"
161.95	246596
162.96384	250520	"Theoretical m/z 162.964135, Mass diff 0 (0 ppm), Formula C2H3Cl2F2N2"
163.96631	1101126	"Theoretical m/z 163.966994, Mass diff 0 (0 ppm), Formula C5H4Cl2NO"
164.98502	255610	"Theoretical m/z 164.985565, Mass diff 0 (0 ppm), Formula C7H2ClN2O"
165.96341	699001	"Theoretical m/z 165.963801, Mass diff 0 (0 ppm), Formula C2H4Cl2F2NO"
172.96674	2491820	"Theoretical m/z 172.966775, Mass diff 0 (0.2 ppm), SMILES NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
173.95081	1595730	"Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
174.96374	1689243	"Theoretical m/z 174.964135, Mass diff 0 (0 ppm), Formula C3H3Cl2F2N2"
175.94777	1120210	"Theoretical m/z 175.94815, Mass diff 0 (0 ppm), Formula C3H2Cl2F2NO"
176.96092	248892
178.01657	6155245	"Theoretical m/z 178.0172, Mass diff 0 (0 ppm), Formula C8H5ClN3"
179.01999	646880
180.01358	2114838	"Theoretical m/z 180.014006, Mass diff 0 (0 ppm), Formula C5H5ClF2N3"
181.00362	628545	"Theoretical m/z 181.003802, Mass diff 0 (0 ppm), Formula C10HN2O2"
182.01148	277548
186.98238	5131920	"Theoretical m/z 186.982979, Mass diff 0 (0 ppm), Formula C7H5Cl2N2"
187.98567	383368
188.97934	3252378	"Theoretical m/z 188.979785, Mass diff 0 (0 ppm), Formula C4H5Cl2F2N2"
189.9826	256943
190.97633	587316
198.94594	3046364	"Theoretical m/z 198.946044, Mass diff 0 (0.52 ppm), SMILES O=CNC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
199.94919	241638
200.94299	2398566	"Theoretical m/z 200.943399, Mass diff 0 (0 ppm), Formula C4HCl2F2N2O"
202.93988	576414
213.99322	1387255	"Theoretical m/z 213.993326, Mass diff 0 (0.49 ppm), SMILES N(=CC)NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
215.99042	858295	"Theoretical m/z 215.990684, Mass diff 0 (0 ppm), Formula C5H6Cl2F2N3"
216.98328	490816	"Theoretical m/z 216.983301, Mass diff 0 (0.09 ppm), SMILES O=S(=O)(NC=1C=CC(=C(N)C=1)Cl)C, Annotation [C7H9ClN2O2S-3H]+, Rule of HR True"
221.02246	250865	"Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
231.00066	346234	"Theoretical m/z 231.001583, Mass diff 0 (0 ppm), Formula C5H7Cl2F2N4"
232.00847	530671	"Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
245.96315	616764	"Theoretical m/z 245.96372, Mass diff 0 (0 ppm), Formula C8H3Cl2FN3O"
247.96014	365032	"Theoretical m/z 247.961781, Mass diff 0.001 (0 ppm), Formula C11F2NO2S"
251.95207	305997	"Theoretical m/z 251.952155, Mass diff 0 (0.34 ppm), SMILES O=S(=O)(NC1=CC(N)=C(C=C1Cl)Cl)C, Annotation [C7H8Cl2N2O2S-2H]+, Rule of HR False"
256.99869	427981	"Theoretical m/z 256.999134, Mass diff 0 (1.73 ppm), SMILES O=C1NC(=NN1C=2C=C(N)C(=CC=2Cl)Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
258.99606	266725	"Theoretical m/z 258.996498, Mass diff 0 (0 ppm), Formula C6H7Cl2F2N4O"
271.01907	4715930	"Theoretical m/z 271.019281, Mass diff 0 (0.78 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
272.02734	2959829
273.03494	4099662	"Theoretical m/z 273.034931, Mass diff 0 (0.03 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
274.02457	1122038	"Theoretical m/z 274.022857, Mass diff -0.002 (0 ppm), Formula C7H11ClF2N3O2S"
275.03189	857777
279.98496	4794666	"Theoretical m/z 279.98506, Mass diff 0 (0.36 ppm), SMILES O=C1N(N=CN1C(F)F)C=2C=CC(=CC=2Cl)Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
280.9888	427252
281.98203	2874380
283.979	478401
286.98956	4326134	"Theoretical m/z 286.989709, Mass diff 0 (0.52 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
287.99268	405755
288.98657	2908341	"Theoretical m/z 288.985933, Mass diff -0.001 (0 ppm), Formula C10H5Cl2F2N4"
290.98346	467758
306.99579	21881936	"Theoretical m/z 306.99596, Mass diff 0 (0.55 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
307.99905	2078694
308.9928	14066273
309.996	1381040
310.98984	2206302
351.0123	22597466	"Theoretical m/z 351.01247, Mass diff 0 (0.48 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C=CC=2Cl)NS(=O)(=O)C, Annotation [C11H11ClF2N4O3S-H]+, Rule of HR True"
352.01611	2520145
353.009	7790466	"Theoretical m/z 353.001977, Mass diff -0.008 (0 ppm), Formula C11H9Cl2F2N4O3"
354.01285	904334
355.00388	267200
366.98288	780087	"Theoretical m/z 366.982929, Mass diff 0 (0.13 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(NS(=O)(=O)C)C(=CC=2Cl)Cl, Annotation [C11H11Cl2FN4O3S-H]+, Rule of HR True"
368.97964	505497	"Theoretical m/z 368.979133, Mass diff -0.001 (0 ppm), Formula C11H9Cl2F2N4O2S"
385.98114	17642018
386.98474	2038962
387.978	11793421
388.98175	1338176
389.97461	2120071
390.9787	239391

NAME: Terbutryn
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1927.7
PRECURSORMZ: 241.13538
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5S
INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
INCHI: 
SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 49
68.0243	4461782	"Theoretical m/z 68.024322, Mass diff 0 (0.32 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
74.00584	1426732	"Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
83.06033	3592268	"Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
84.98545	2040934	"Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
93.01958	775791	"Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
96.05557	4506557	"Theoretical m/z 96.05562, Mass diff 0 (0.52 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
99.00108	1263502	"Theoretical m/z 99.001146, Mass diff 0 (0.66 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
102.01202	1112117	"Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
105.54403	1785861
110.0461	807859	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
111.05392	7212473
112.07424	930284
113.0557	1330194
115.05418	790202	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.02765	1973695	"Theoretical m/z 116.027691, Mass diff 0 (0.35 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
127.00722	1417881	"Theoretical m/z 127.007293, Mass diff 0 (0.57 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
128.0276	2973641	"Theoretical m/z 128.027693, Mass diff 0 (0.72 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
131.0637	828445	"Theoretical m/z 131.063739, Mass diff 0 (0.3 ppm), SMILES N(=CSC)CNCC, Annotation [C5H12N2S-H]+, Rule of HR True"
136.0869	5352872	"Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3"
138.07736	3666612	"Theoretical m/z 138.077427, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
139.08518	2800551
142.03075	1895140
151.09781	914941	"Theoretical m/z 151.097828, Mass diff 0 (0.12 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4-H]+, Rule of HR True"
152.09302	3772217	"Theoretical m/z 152.093062, Mass diff 0 (0.28 ppm), SMILES N=C(N=C(N)N)NC(C)(C)C, Annotation [C6H15N5-5H]+, Rule of HR True"
153.11337	1983339	"Theoretical m/z 153.113478, Mass diff 0 (0.7 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4+H]+, Rule of HR True"
156.03372	6056552	"Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
156.05887	1058112	"Theoretical m/z 156.058999, Mass diff 0 (0.83 ppm), SMILES N=C(N=CNC(C)(C)C)S, Annotation [C6H13N3S-3H]+, Rule of HR True"
157.04163	6194066
168.04639	911356
169.05418	766813	"Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True"
170.04941	58974840	"Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
171.05264	4047708
172.04517	2609501
182.04942	849184	"Theoretical m/z 182.050041, Mass diff 0 (0 ppm), Formula C6H8N5S"
183.06998	1425252	"Theoretical m/z 183.069889, Mass diff 0 (0.5 ppm), SMILES N1=CN=C(N=C1NC(C)(C)C)S, Annotation [C7H12N4S-H]+, Rule of HR True"
184.06519	7813235	"Theoretical m/z 184.065143, Mass diff 0 (0.25 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True"
185.07294	73280256
186.07622	6837955
187.06862	2984155
198.08075	2837566	"Theoretical m/z 198.080783, Mass diff 0 (0.17 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)N, Annotation [C7H13N5S-H]+, Rule of HR True"
199.08861	1085880
209.08556	1735528	"Theoretical m/z 209.086092, Mass diff 0 (0 ppm), Formula C9H13N4S"
210.08063	1568287	"Theoretical m/z 210.080789, Mass diff 0 (0.76 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NC, Annotation [C8H15N5S-3H]+, Rule of HR True"
224.09639	1571875	"Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S"
226.11195	65086484	"Theoretical m/z 226.112095, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NCC, Annotation [C9H17N5S-H]+, Rule of HR True"
227.11525	3828332
228.10765	2783331
241.13538	15701413	"Theoretical m/z 241.13556, Mass diff 0 (0.75 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)SC)NCC, Annotation [C10H19N5S]+, Rule of HR False"
242.13886	1518105

NAME: Bitertanol_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2714.6
PRECURSORMZ: 268.14548
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H23N3O2
INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
70.03996	2001046	"Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
112.05045	3039869	"Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
115.05418	3695384	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
139.05411	1034262	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06975	4794412	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07767	946852
151.05421	697161	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06197	3098720
153.06979	1325678	"Theoretical m/z 153.069873, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
168.11317	6733095	"Theoretical m/z 168.113132, Mass diff 0 (0.23 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
169.06484	3456734	"Theoretical m/z 169.064792, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
169.1165	612546
170.0725	59359012	"Theoretical m/z 170.072617, Mass diff 0 (0.69 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False"
171.07579	7524659

NAME: Bitertanol_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2725
PRECURSORMZ: 327.9649
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H23N3O2
INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 28
69.06983	163766	"Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
70.07768	228343	"Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
71.08549	222025	"Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
81.06986	237247	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.08546	153263	"Theoretical m/z 83.085527, Mass diff 0 (0.8 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
85.10113	314494	"Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
97.10114	342605	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
104.06199	81990	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
111.11677	185421	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
112.05042	535786	"Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
115.05417	553083	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
139.05409	165099	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06975	755269	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07767	139800
151.05414	105957	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06194	479625
153.06976	269664	"Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
155.08534	101273	"Theoretical m/z 155.085524, Mass diff 0 (1.18 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True"
161.13242	92189	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
168.1131	1584340	"Theoretical m/z 168.113132, Mass diff 0 (0.19 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
169.06471	521926	"Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
169.11647	125849
170.07251	8176887	"Theoretical m/z 170.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False"
171.07588	1059286
183.08048	111714	"Theoretical m/z 183.080448, Mass diff 0 (0.18 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True"
211.07524	130781	"Theoretical m/z 211.075357, Mass diff 0 (0.55 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-3H]+, Rule of HR True"
212.08307	108331	"Theoretical m/z 212.083182, Mass diff 0 (0.53 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
262.09763	109571	"Theoretical m/z 262.097497, Mass diff 0 (0.51 ppm), SMILES N=1C=NN(C=1)C(OC2=CC=C(C=C2)C3=CC=CC=C3)C, Annotation [C16H15N3O-3H]+, Rule of HR True"

NAME: Bromuconazole_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2485.5
PRECURSORMZ: 342.01697
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H12BrCl2N3O
INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N
INCHI: 
SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 38
99.02285	328464	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
108.98392	865011	"Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99172	435226
110.98093	288436
115.05418	1181608	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
122.99947	357741	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
128.06197	422065	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06976	302413	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
137.98662	520927	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
144.05688	330343	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
144.96046	499810	"Theoretical m/z 144.960636, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
146.95747	353995	"Theoretical m/z 146.955785, Mass diff -0.002 (0 ppm), Formula C3H4BrN2"
149.0152	640167	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02296	273594
158.97627	667334	"Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
160.97327	409390	"Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2"
161.96741	644780	"Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False"
162.9706	331277
163.96533	749610	"Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO"
172.95557	27176388	"Theoretical m/z 172.955545, Mass diff 0 (0.15 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
173.95885	2007956
174.95252	17634676	"Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O"
175.95584	1283195
176.94952	2970396
176.96063	288623
178.01785	725446	"Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N"
212.98671	486669	"Theoretical m/z 212.986841, Mass diff 0 (0.61 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True"
213.99327	1311104
215.0023	699516	"Theoretical m/z 215.002491, Mass diff 0 (0.89 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
215.99046	897578
216.99942	308211
292.91284	8300628	"Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True"
293.9162	842811
294.91058	13011687
295.91388	1369025
296.90784	5918378
297.91116	614435
298.90494	822871

NAME: Bromuconazole_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2527.8
PRECURSORMZ: 341.98236
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H12BrCl2N3O
INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N
INCHI: 
SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 41
69.06983	605682	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
71.08549	1346054	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
75.02288	290427	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
83.08547	788379	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09333	322227	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.10114	1722083	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
99.11679	490676
108.98392	897735	"Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99174	422856
110.98095	306564
113.13239	301271
122.99952	414988	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
137.98657	405753	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
144.05688	297677	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
144.96043	471322	"Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
149.01524	674252	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02307	293291
158.97623	687270	"Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
160.97318	479657	"Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2"
161.96741	1734091	"Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False"
163.03079	396900	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
163.9653	1709017	"Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO"
172.95555	28704702	"Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
173.95886	2142433
174.95252	18239028	"Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O"
175.95581	1365118
176.94954	2910022
178.01787	808486	"Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N"
212.98679	645968	"Theoretical m/z 212.986841, Mass diff 0 (0.24 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True"
213.99327	3064700
215.00243	1406187	"Theoretical m/z 215.002491, Mass diff 0 (0.28 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
215.9904	2006515
216.9996	551687
217.98741	364509
292.91284	7100940	"Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True"
293.91602	763374
294.91058	10981566
295.91385	1209662
296.90781	5000881
297.91119	542667
298.90488	682780

NAME: Cyproconazole_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2235.3
PRECURSORMZ: 263.14297
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H18ClN3O
INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 39
69.06983	230523	"Theoretical m/z 69.069873, Mass diff 0 (0.63 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True"
70.07768	319409	"Theoretical m/z 70.077698, Mass diff 0 (0.26 ppm), SMILES CCC1CC1, Annotation [C5H10]+, Rule of HR False"
75.02291	296670	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03853	230908	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
82.03994	3703642	"Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04775	1577285
89.03854	701546	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04639	143639	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05419	142655	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
98.99956	176193	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
103.05417	139214	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
110.03481	136575	"Theoretical m/z 110.03489, Mass diff 0 (0.73 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
110.99955	569166	"Theoretical m/z 110.999607, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.00736	131241
112.99654	257913
115.05417	242441	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
125.01518	3471030	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01853	337461
127.0122	1265368
128.06194	269496	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06976	248019	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
138.10252	283036	"Theoretical m/z 138.102573, Mass diff 0 (0.38 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True"
138.99443	8563099	"Theoretical m/z 138.994516, Mass diff 0 (0.62 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.0056	956118	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
139.05414	137191	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.99773	672729
140.99141	2829586
141.0697	134322	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
141.99487	232064
153.01007	615569	"Theoretical m/z 153.010171, Mass diff 0 (0.66 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True"
154.06213	182754
155.00702	231841
180.03221	823758
182.02916	253428
209.07257	141305	"Theoretical m/z 209.072773, Mass diff 0 (0.97 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C(C)C2CC2, Annotation [C12H15ClO-H]+, Rule of HR True"
222.04279	12252442	"Theoretical m/z 222.042865, Mass diff 0 (0.34 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True"
223.04598	1545564
224.03973	3883051
225.04289	435409

NAME: Cyproconazole_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2239.8
PRECURSORMZ: 281.051
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H18ClN3O
INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 36
69.06982	533773	"Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True"
70.03994	699037	"Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
75.0229	467380	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03851	399180	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
82.03992	5777418	"Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04773	1663526
89.03851	1198743	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04636	262107	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05418	374843	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
98.9995	302760	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
110.03477	260018	"Theoretical m/z 110.03489, Mass diff 0 (1.1 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
110.99952	893010	"Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.00734	225022
112.99651	334409
115.05415	464896	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
125.01515	6276448	"Theoretical m/z 125.015255, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01849	502549
127.01217	2107954
128.06189	508023	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06972	367757	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
138.10249	505556	"Theoretical m/z 138.102573, Mass diff 0 (0.6 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True"
138.9944	11083820	"Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00558	1392188	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
139.99771	861513
140.99138	3685021
141.99484	277154
153.01004	1102648	"Theoretical m/z 153.010171, Mass diff 0 (0.86 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True"
154.01787	234327	"Theoretical m/z 154.017996, Mass diff 0 (0.82 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-2H]+, Rule of HR False"
154.07761	266734	"Theoretical m/z 154.0777, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)CC(C)C2CC2, Annotation [C12H16-6H]+, Rule of HR False"
155.00702	385407
180.03215	1020042
182.02918	301659
222.04272	22496814	"Theoretical m/z 222.042865, Mass diff 0 (0.65 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True"
223.04594	2719298
224.03964	7385835
225.04286	856076

NAME: Diclobutrazol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2205.2
PRECURSORMZ: 326.96561
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H19Cl2N3O
INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 64
70.07764	737601	"Theoretical m/z 70.077704, Mass diff 0 (0.91 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
82.03991	5868483	"Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
89.03848	1399632	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
99.02286	484080	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
102.04631	2278110	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05409	660988	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
112.05039	2057378	"Theoretical m/z 112.050541, Mass diff 0 (1.34 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
115.05411	632186	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.05714	859039	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
117.06971	884883	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
123.00587	2483558
124.00731	454429
125.01508	2013572	"Theoretical m/z 125.015255, Mass diff 0 (1.4 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
127.01215	445914
129.06966	579856	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.0853	503051	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
136.00726	692604
137.01512	2347722	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.02919	803342
139.03717	800081
141.01642	390501
141.06963	710013	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
149.02112	897198
151.05408	779751	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.02602	1280283	"Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
152.06189	768012	"Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
158.97612	23703054	"Theoretical m/z 158.976276, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
159.97949	1618777
160.97316	15046208
161.97653	1192506
162.97017	2516652
165.01012	865587	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
165.06978	421260	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.01785	2756085	"Theoretical m/z 166.01903, Mass diff 0.001 (0 ppm), Formula C6H10Cl2N"
167.02556	601001	"Theoretical m/z 167.026368, Mass diff 0 (0 ppm), Formula C9H8ClO"
168.01489	964522
171.9839	3775804
172.99181	1695070	"Theoretical m/z 172.991932, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True"
173.98103	2333441
174.98883	1140128
179.0602	491500	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
181.04446	575413	"Theoretical m/z 181.042018, Mass diff -0.003 (0 ppm), Formula C10H10ClO"
184.97314	521446
200.98666	5612651	"Theoretical m/z 200.986841, Mass diff 0 (0.9 ppm), SMILES OCCCC=1C=CC(=CC=1Cl)Cl, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
201.99005	595412
202.98369	3708155
204.03226	2173977	"Theoretical m/z 204.032297, Mass diff 0 (0.18 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
204.98065	825189
206.02946	494139
221.0741	1022505
225.06853	432570
241.01627	478951	"Theoretical m/z 241.016801, Mass diff 0.001 (2.2 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C10H9Cl2N3]+, Rule of HR False"
245.05893	460384
252.00844	492845	"Theoretical m/z 252.008981, Mass diff 0.001 (2.15 ppm), SMILES N=1C=NN(C=1)C(C)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3-3H]+, Rule of HR True"
252.07355	1090086
270.01923	35300852	"Theoretical m/z 270.01955, Mass diff 0 (1.18 ppm), SMILES OCC(N1N=CN=C1)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3O-H]+, Rule of HR True"
271.02261	4204284
272.0162	23083576
273.01965	2514692
274.01318	3837564
275.01691	398447	"Theoretical m/z 275.014279, Mass diff -0.003 (0 ppm), Formula C14H9Cl2N2"
292.12088	1457996	"Theoretical m/z 292.121112, Mass diff 0 (0.8 ppm), SMILES OC(C(N1N=CN=C1)CC=2C=CC=CC=2Cl)C(C)(C)C, Annotation [C15H20ClN3O-H]+, Rule of HR True"
294.11774	476673
314.09155	433641

NAME: Difenoconazole_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3010.3
PRECURSORMZ: 403.98187
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H17Cl2N3O3
INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
INCHI: 
SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 47
71.08548	197641	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
75.02289	268173	"Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
79.05419	153378	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06985	653397	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
95.08546	260880	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
96.09327	168882	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
99.04402	202158	"Theoretical m/z 99.044053, Mass diff 0 (0.34 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-3H]+, Rule of HR True"
109.10114	190400	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
109.99178	177915
111.11674	179915	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
122.10889	185257
126.06738	158866
126.99447	153076	"Theoretical m/z 126.994526, Mass diff 0 (0.44 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
127.05405	151275	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
132.49046	293576
133.48894	258561
137.13238	268486	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
137.98662	377682	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
139.05406	936949	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.98364	142714	"Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3"
149.02327	196542	"Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
154.98926	214268	"Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2"
163.14798	267595
173.01526	506750	"Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
174.02303	133675	"Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O"
175.01227	204689	"Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3"
202.01784	1473218
203.02107	157505
204.01498	540089	"Theoretical m/z 204.017594, Mass diff 0.002 (0 ppm), Formula C6H7ClN3O3"
208.99178	296185	"Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
230.01279	331816	"Theoretical m/z 230.013944, Mass diff 0.001 (0 ppm), Formula C10H10Cl2NO"
236.98691	158397	"Theoretical m/z 236.98685, Mass diff 0 (0.25 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC=C(C=2)Cl, Annotation [C12H8Cl2O-H]+, Rule of HR True"
238.98357	175612
250.96767	233691	"Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl"
252.99945	201056	"Theoretical m/z 253.003802, Mass diff 0.004 (0 ppm), Formula C16HN2O2"
264.98157	13347573	"Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
265.98489	1892151
266.97858	8291462	"Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2"
267.98184	1116967
268.97562	1233681
269.97861	213603	"Theoretical m/z 269.974666, Mass diff -0.004 (0 ppm), Formula C17HClNO"
323.02344	10017450	"Theoretical m/z 323.023639, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True"
324.02676	1787972
325.02042	6446035
326.02368	1062762
327.01727	1082796
328.02036	150185	"Theoretical m/z 328.025572, Mass diff 0.005 (0 ppm), Formula C13H12Cl2N3O3"

NAME: Difenoconazole_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 3016.2
PRECURSORMZ: 404.43594
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H17Cl2N3O3
INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
INCHI: 
SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 61
67.05418	429113	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
69.06982	253714	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
71.08548	293080	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
75.0229	336130	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03851	170133	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
81.06985	313061	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07766	198959	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08545	784160	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09332	159732	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
95.08547	257854	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
97.10113	313046	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
98.10446	155415
100.05176	453669	"Theoretical m/z 100.051878, Mass diff 0 (1.18 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-2H]+, Rule of HR False"
105.06984	247150	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
109.10114	440336	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
110.10896	184626
110.99945	207028	"Theoretical m/z 110.999607, Mass diff 0 (1.41 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
111.11674	234158	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
115.05413	161518	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06978	184886	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
123.1167	308630	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
125.13238	230620	"Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
125.9865	194898	"Theoretical m/z 125.986701, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-2H]+, Rule of HR False"
126.9944	222723	"Theoretical m/z 126.994526, Mass diff 0 (0.99 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
132.49046	424676
133.06471	158838	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
133.48903	317532
135.11668	224157	"Theoretical m/z 135.116821, Mass diff 0 (-1.05 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
137.98659	503385	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
138.04631	158395
139.05409	672179	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.98352	159535	"Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3"
140.05746	184393
149.02325	294872	"Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
149.13242	239059	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
154.98929	320116	"Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2"
163.14798	153951
167.04906	248840	"Theoretical m/z 167.04969, Mass diff 0 (0 ppm), Formula C12H7O"
173.01524	678529	"Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
174.02304	203011	"Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O"
175.01213	279026	"Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3"
202.01781	1903494
203.02107	324852
208.99185	449552	"Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
210.98926	237008	"Theoretical m/z 210.991045, Mass diff 0.001 (0 ppm), Formula C8H4ClN2O3"
229.00505	196726	"Theoretical m/z 229.005632, Mass diff 0 (0 ppm), Formula C13H6ClO2"
238.98372	209426
263.27383	180460
264.98157	14925988	"Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
265.98489	2453242
266.97858	11015377	"Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2"
267.9819	1375015
268.97552	1448992
323.02347	12710525	"Theoretical m/z 323.023639, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True"
324.02686	869177
325.02045	7958960
326.02374	1368304
327.01743	1178538
328.02063	260580	"Theoretical m/z 328.025572, Mass diff 0.004 (0 ppm), Formula C13H12Cl2N3O3"
362.19012	416881
377.21396	265830

NAME: Diniconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2263.7
PRECURSORMZ: 310.05087
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17Cl2N3O
INCHIKEY: FBOUIAKEJMZPQG-MLPAPPSSSA-N
INCHI: 
SMILES: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 58
70.03996	3982118	"Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
89.03852	476234	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
99.02289	2000653	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
102.04639	774161	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
114.0338	1358677	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
122.99951	2390258	"Theoretical m/z 122.999605, Mass diff 0 (0.77 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
124.99659	864704
134.99936	709696	"Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl"
136.00738	3590564
137.0152	1140651	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.00439	1182193
149.01515	951587	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.01047	1478828	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
151.01822	1215472	"Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O"
152.00748	766062
156.96059	623559	"Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
158.97623	2182219	"Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
160.97325	1279924
163.00565	1076803	"Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2"
164.00227	561484	"Theoretical m/z 164.00338, Mass diff 0.001 (0 ppm), Formula C6H8Cl2N"
165.01015	5051280	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
166.01353	620786
167.00719	1503520
169.96835	476414
170.97617	986169	"Theoretical m/z 170.976276, Mass diff 0 (0.62 ppm), SMILES C=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2-H]+, Rule of HR True"
171.96533	487358
172.95557	1952353	"Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
174.95259	881035
177.02127	732780	"Theoretical m/z 177.021951, Mass diff 0 (0 ppm), Formula C9H6ClN2"
178.02908	481596	"Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO"
183.9715	603510	"Theoretical m/z 183.971536, Mass diff 0 (0.2 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-3H]+, Rule of HR True"
184.97925	908830	"Theoretical m/z 184.979361, Mass diff 0 (0.6 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-2H]+, Rule of HR False"
185.96841	641076
186.97624	597223
190.96606	667617	"Theoretical m/z 190.968853, Mass diff 0.002 (0 ppm), Formula C13Cl"
192.96309	539382	"Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2"
198.97116	853366	"Theoretical m/z 198.9712, Mass diff 0 (0.2 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-3H]+, Rule of HR True"
199.97894	509625	"Theoretical m/z 199.979025, Mass diff 0 (0.43 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-2H]+, Rule of HR False"
200.96818	499491
204.03232	1099582	"Theoretical m/z 204.032306, Mass diff 0 (0.07 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC=CC=2Cl, Annotation [C10H8ClN3-H]+, Rule of HR True"
205.01631	770577	"Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
206.02936	593908
232.02719	19663578	"Theoretical m/z 232.027215, Mass diff 0 (0.11 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-3H]+, Rule of HR True"
233.03043	3032744
234.04277	13555018	"Theoretical m/z 234.042865, Mass diff 0 (0.41 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-H]+, Rule of HR True"
235.04599	1824021
236.03981	2252194
240.00882	541682	"Theoretical m/z 240.008985, Mass diff 0 (0.69 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC(=CC=2Cl)Cl, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
245.01311	949476
247.01001	603581	"Theoretical m/z 247.008131, Mass diff -0.002 (0 ppm), Formula C14H9Cl2"
249.99327	869850	"Theoretical m/z 249.993326, Mass diff 0 (0.22 ppm), SMILES N=1C=NN(C=1)C(=CC=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H9Cl2N3-3H]+, Rule of HR True"
251.99026	563420
268.00375	43831404	"Theoretical m/z 268.003894, Mass diff 0 (0.54 ppm), SMILES OCC(=CC=1C=CC(=CC=1Cl)Cl)N2N=CN=C2, Annotation [C11H9Cl2N3O-H]+, Rule of HR True"
269.00665	4495488
270.00067	28313678
271.00354	2930794
271.99771	4496434
273.00049	480329	"Theoretical m/z 272.998629, Mass diff -0.002 (0 ppm), Formula C14H7Cl2N2"

NAME: Epoxiconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2463.9
PRECURSORMZ: 328.06427
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H13ClFN3O
INCHIKEY: ZMYFCFLJBGAQRS-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 86
74.01504	462062	"Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
75.02291	2849802	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
76.03066	404908	"Theoretical m/z 76.030753, Mass diff 0 (1.22 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
77.03851	624572	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
83.02911	501550	"Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
89.03853	4501438	"Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04191	471773
91.0542	541767	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
94.02128	462513
95.02911	1894526	"Theoretical m/z 95.029155, Mass diff 0 (0.48 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
95.08549	1811740	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
100.0307	430696	"Theoretical m/z 100.0311, Mass diff 0 (0 ppm), Formula C3H3FN3"
101.03854	1687184	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
102.04633	668122	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05416	420345	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
107.02911	3023653	"Theoretical m/z 107.029153, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-3H]+, Rule of HR True"
108.0369	2655800
109.04479	1232514	"Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True"
109.10114	1241904	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
110.99944	732010	"Theoretical m/z 110.999607, Mass diff 0 (1.5 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
113.03941	621583	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
115.05418	464553	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06978	420786	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
120.03693	3441954
121.04473	3458544	"Theoretical m/z 121.044809, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
122.03996	680452	"Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
123.02397	5684615	"Theoretical m/z 123.024072, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
124.02737	558405
125.01519	5226017	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C(=C1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01853	499428
127.01222	1779604
129.0446	2932592	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
130.03989	1519540	"Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O"
133.04468	733398	"Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F"
134.03995	1764096	"Theoretical m/z 134.040053, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CCN, Annotation [C8H10FN-5H]+, Rule of HR True"
135.04776	1961717
138.01042	19179494	"Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
138.9944	4392767	"Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.01378	2819557
140.0074	6125472
140.99139	1517973	"Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF"
151.01819	394815	"Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O"
152.02608	2383823	"Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
153.06969	429741
154.0231	739357
157.0634	11375643	"Theoretical m/z 157.06534, Mass diff 0.001 (0 ppm), Formula C11H9O"
158.06671	1140171
161.05089	847510	"Theoretical m/z 161.050948, Mass diff 0 (0.36 ppm), SMILES FC1=CC=C(C=C1)CCNC=N, Annotation [C9H11FN2-5H]+, Rule of HR True"
162.05864	827254
163.05409	790069	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
165.02138	19324032	"Theoretical m/z 165.021951, Mass diff 0 (0 ppm), Formula C8H6ClN2"
165.06979	666433	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.02469	1706558
167.0184	5959450
168.02177	673389
170.07112	803168	"Theoretical m/z 170.071267, Mass diff 0 (0.87 ppm), SMILES N=1C=NN(C=1)CCC2=CC=CC=C2, Annotation [C10H11N3-3H]+, Rule of HR True"
177.06975	426960	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.02916	854687	"Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO"
179.03696	475212	"Theoretical m/z 179.037601, Mass diff 0 (0 ppm), Formula C9H8ClN2"
179.08539	1118200	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.09322	717396	"Theoretical m/z 180.093701, Mass diff 0 (0 ppm), Formula C9H11FN3"
181.0446	681052	"Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F"
182.0526	742918	"Theoretical m/z 182.049643, Mass diff -0.004 (0 ppm), Formula C5H10ClFN3O"
183.06044	6543272	"Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F"
184.06819	2243390	"Theoretical m/z 184.065293, Mass diff -0.003 (0 ppm), Formula C5H12ClFN3O"
188.06178	1700617	"Theoretical m/z 188.061853, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)CCN2N=CN=C2, Annotation [C10H10FN3-3H]+, Rule of HR True"
192.03215	38802036	"Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
193.03557	4057074
194.02925	13329931
194.05229	503332	"Theoretical m/z 194.049643, Mass diff -0.003 (0 ppm), Formula C6H10ClFN3O"
195.03253	1521193
196.06818	1265248	"Theoretical m/z 196.065293, Mass diff -0.003 (0 ppm), Formula C6H12ClFN3O"
197.07594	760052	"Theoretical m/z 197.076654, Mass diff 0 (0 ppm), Formula C14H10F"
206.04793	5105568	"Theoretical m/z 206.0485, Mass diff 0 (0 ppm), Formula C10H9ClN3"
207.05124	1003574
208.04492	1958589
209.0116	466550	"Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
209.07599	1014596	"Theoretical m/z 209.076654, Mass diff 0 (0 ppm), Formula C15H10F"
212.0631	835311	"Theoretical m/z 212.063193, Mass diff 0 (0.44 ppm), SMILES FC1=CC=C(C=C1)C3OC3(C=2C=CC=CC=2), Annotation [C14H11FO-2H]+, Rule of HR False"
215.06204	2906009	"Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl"
216.06543	415564
217.0592	1215493
225.07085	432914	"Theoretical m/z 225.071023, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(C), Annotation [C15H13FO-3H]+, Rule of HR True"
278.1087	1359974	"Theoretical m/z 278.108789, Mass diff 0 (0.32 ppm), SMILES FC1=CC=C(C=C1)C(CC=2C=CC=CC=2)CN3N=CN=C3, Annotation [C17H16FN3-3H]+, Rule of HR True"
294.10342	880516	"Theoretical m/z 294.103717, Mass diff 0 (1.01 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(CN4N=CN=C4), Annotation [C17H14FN3O-H]+, Rule of HR True"
299.11844	402059

NAME: Etoxazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2491.5
PRECURSORMZ: 359.16888
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H23F2NO2
INCHIKEY: IXSZQYVWNJNRAL-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 144
71.08549	823223	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
77.03852	2324244	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04638	909003	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
79.05419	1290911	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
81.06986	409462	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
85.10114	914696	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
89.03853	726742	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04639	392690	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05421	7342728	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.05757	513805
102.04637	606354	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05418	2338625	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.53146	436086
105.06987	3286140	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.0491	3362158	"Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
113.01954	513790	"Theoretical m/z 113.019733, Mass diff 0 (1.71 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True"
115.05418	6383040	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06199	2214493	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
117.06979	2983212	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07756	468875
118.52889	783138
119.0491	1021400	"Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
119.08548	2815089	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
120.05693	394343	"Theoretical m/z 120.056967, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
120.08069	747806	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
121.06474	1621575	"Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-H]+, Rule of HR True"
127.03529	2595807	"Theoretical m/z 127.035389, Mass diff 0 (0.78 ppm), SMILES FC1=CC=CC(F)=C1C, Annotation [C7H6F2-H]+, Rule of HR True"
128.06194	2555466	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06976	4106092	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
129.53758	483520
130.07756	592179
131.04909	4807371	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-5H]+, Rule of HR True"
132.05243	1144492
133.06471	5243308	"Theoretical m/z 133.064798, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-3H]+, Rule of HR True"
134.06805	1059376
135.04393	3032000	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
135.08028	1172674	"Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-H]+, Rule of HR True"
139.02269	1961805
140.03053	2830038	"Theoretical m/z 140.030628, Mass diff 0 (0.7 ppm), SMILES FC1=CC=CC(F)=C1(C=N), Annotation [C7H5F2N-H]+, Rule of HR True"
141.01451	38349328	"Theoretical m/z 141.014642, Mass diff 0 (0.94 ppm), SMILES FC1=CC=CC(F)=C1CO, Annotation [C7H6F2O-3H]+, Rule of HR True"
141.0257	3822274
142.01794	2315576
143.08539	507125	"Theoretical m/z 143.085525, Mass diff 0 (0.94 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True"
144.08072	895334	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
145.0647	2279366	"Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC=CC=1CC)CC, Annotation [C10H14O-5H]+, Rule of HR True"
146.07257	957588	"Theoretical m/z 146.072613, Mass diff 0 (0.29 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False"
147.08034	5411630	"Theoretical m/z 147.080438, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
148.07555	5745672	"Theoretical m/z 148.075693, Mass diff 0 (0.96 ppm), SMILES O(C=1C=CC=CC=1CN)CC, Annotation [C9H13NO-3H]+, Rule of HR True"
154.04614	1730833	"Theoretical m/z 154.046283, Mass diff 0 (0.93 ppm), SMILES FC1=CC=CC(F)=C1(C=NC), Annotation [C8H7F2N-H]+, Rule of HR True"
155.06035	489124
158.04111	1008792	"Theoretical m/z 158.041197, Mass diff 0 (0.55 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
158.07259	392936
159.08038	3945741	"Theoretical m/z 159.080443, Mass diff 0 (0.4 ppm), SMILES OC=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16O-5H]+, Rule of HR True"
160.07568	1445220	"Theoretical m/z 160.075683, Mass diff 0 (0.02 ppm), SMILES O(C=1C=CC=CC=1C(N)C)CC, Annotation [C10H15NO-5H]+, Rule of HR True"
161.09601	15008277	"Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
162.09934	1913265
163.07521	1779625	"Theoretical m/z 163.075357, Mass diff 0 (0.9 ppm), SMILES OCCC=1C=CC=CC=1(OCC), Annotation [C10H14O2-3H]+, Rule of HR True"
163.11159	547580	"Theoretical m/z 163.111744, Mass diff 0 (0.94 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True"
172.08812	1062395
173.09608	390456	"Theoretical m/z 173.096099, Mass diff 0 (0.11 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-5H]+, Rule of HR True"
174.0912	595282	"Theoretical m/z 174.091338, Mass diff 0 (0.79 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-5H]+, Rule of HR True"
175.11172	6275826	"Theoretical m/z 175.111749, Mass diff 0 (0.17 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-3H]+, Rule of HR True"
176.10695	20087684	"Theoretical m/z 176.106988, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-3H]+, Rule of HR True"
177.11023	3078618
177.1273	598413	"Theoretical m/z 177.127399, Mass diff 0 (0.56 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)CC, Annotation [C12H18O-H]+, Rule of HR True"
182.04103	1093603	"Theoretical m/z 182.041202, Mass diff 0 (0.95 ppm), SMILES FC1=CC=CC(F)=C1C2=NCCO2, Annotation [C9H7F2NO-H]+, Rule of HR True"
186.12769	813270	"Theoretical m/z 186.128275, Mass diff 0 (0 ppm), Formula C13H16N"
187.11165	32161936	"Theoretical m/z 187.111739, Mass diff 0 (0.48 ppm), SMILES O(C=1C=C(C=CC=1CC)C(C)(C)C)C, Annotation [C13H20O-5H]+, Rule of HR True"
188.11498	4747093
189.12712	937021	"Theoretical m/z 189.127389, Mass diff 0 (1.42 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-3H]+, Rule of HR True"
191.10655	407575	"Theoretical m/z 191.106653, Mass diff 0 (0.54 ppm), SMILES OC=1C=C(C=CC=1CCO)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True"
191.14281	763180	"Theoretical m/z 191.143039, Mass diff 0 (1.2 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-H]+, Rule of HR True"
201.1273	3231293	"Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O"
202.13513	8040157
203.10651	2926657	"Theoretical m/z 203.106658, Mass diff 0 (0.73 ppm), SMILES OCCC=1C=CC(=CC=1(OC))C(C)(C)C, Annotation [C13H20O2-5H]+, Rule of HR True"
203.13861	1706550
204.13828	24373282	"Theoretical m/z 204.138284, Mass diff 0 (0.02 ppm), SMILES O(C=1C=C(C=CC=1CN)C(C)(C)C)CC, Annotation [C13H21NO-3H]+, Rule of HR True"
205.14154	5864302
206.12569	483633
216.0619	1911850	"Theoretical m/z 216.062481, Mass diff 0 (0 ppm), Formula C13H8F2N"
217.0703	482743	"Theoretical m/z 217.066483, Mass diff -0.004 (0 ppm), Formula C13H10FO2"
218.15388	2470801	"Theoretical m/z 218.153934, Mass diff 0 (0.25 ppm), SMILES N(=C)CC=1C=CC(=CC=1(OCC))C(C)(C)C, Annotation [C14H21NO-H]+, Rule of HR True"
220.14571	849064
229.06972	1344586	"Theoretical m/z 229.066483, Mass diff -0.004 (0 ppm), Formula C14H10FO2"
230.07811	583436	"Theoretical m/z 230.078131, Mass diff -0.001 (0 ppm), Formula C14H10F2N"
232.13309	661919	"Theoretical m/z 232.133213, Mass diff 0 (0.53 ppm), SMILES N1=COCC1C=2C=CC(=CC=2(OC))C(C)(C)C, Annotation [C14H19NO2-H]+, Rule of HR True"
242.07741	1199680	"Theoretical m/z 242.078131, Mass diff 0 (0 ppm), Formula C15H10F2N"
243.0863	598112	"Theoretical m/z 243.082133, Mass diff -0.005 (0 ppm), Formula C15H12FO2"
244.05678	5450486	"Theoretical m/z 244.057395, Mass diff 0 (0 ppm), Formula C14H8F2NO"
245.06486	5897701	"Theoretical m/z 245.060255, Mass diff -0.005 (0 ppm), Formula C17H9O2"
246.06746	749036
254.09734	1159658	"Theoretical m/z 254.098117, Mass diff 0 (0 ppm), Formula C16H13FNO"
256.09302	1088570	"Theoretical m/z 256.093781, Mass diff 0 (0 ppm), Formula C16H12F2N"
257.10126	1560695	"Theoretical m/z 257.097783, Mass diff -0.004 (0 ppm), Formula C16H14FO2"
258.0726	2377826	"Theoretical m/z 258.072498, Mass diff 0 (0.4 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2)CO3, Annotation [C15H11F2NO-H]+, Rule of HR True"
259.07532	431529
268.11307	437162	"Theoretical m/z 268.113767, Mass diff 0 (0 ppm), Formula C17H15FNO"
270.07233	13535019	"Theoretical m/z 270.072509, Mass diff 0 (0.66 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-5H]+, Rule of HR True"
271.07489	2128471
272.12436	1392408	"Theoretical m/z 272.125081, Mass diff 0 (0 ppm), Formula C17H16F2N"
273.09582	3277308	"Theoretical m/z 273.095984, Mass diff 0 (0.6 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-2H]+, Rule of HR False"
274.0672	5599291	"Theoretical m/z 274.067402, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(O))CO3, Annotation [C15H11F2NO2-H]+, Rule of HR True"
275.07034	786627
284.08801	3420436	"Theoretical m/z 284.088134, Mass diff 0 (0.44 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-5H]+, Rule of HR True"
284.10785	396583	"Theoretical m/z 284.108142, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H16FNO2-H]+, Rule of HR True"
285.09604	7304372	"Theoretical m/z 285.095959, Mass diff 0 (0.28 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-4H]+, Rule of HR False"
286.10342	2594446
287.12421	739229	"Theoretical m/z 287.124747, Mass diff 0 (0 ppm), Formula C18H17F2O"
288.08295	749720	"Theoretical m/z 288.083057, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OC))CO3, Annotation [C16H13F2NO2-H]+, Rule of HR True"
294.16528	2697498	"Theoretical m/z 294.165803, Mass diff 0 (0 ppm), Formula C20H21FN"
295.16864	470029
296.14456	3233900	"Theoretical m/z 296.144519, Mass diff 0 (0.14 ppm), SMILES FC=1C=CC=CC=1C3=NC(C2=CC=C(C=C2)C(C)(C)C)CO3, Annotation [C19H20FNO-H]+, Rule of HR True"
297.1477	477878
298.1037	696441	"Theoretical m/z 298.103789, Mass diff 0 (0.3 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-5H]+, Rule of HR True"
298.14029	1491603	"Theoretical m/z 298.140191, Mass diff 0 (0.33 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C1=CC=C(C=C1)C(C)(C)C)C), Annotation [C19H21F2N-3H]+, Rule of HR True"
299.12412	775531	"Theoretical m/z 299.124206, Mass diff 0 (0.29 ppm), SMILES FC1=CC=CC(F)=C1COCCC2=CC=C(C=C2)C(C)(C)C, Annotation [C19H22F2O-5H]+, Rule of HR True"
300.11939	28029058	"Theoretical m/z 300.119439, Mass diff 0 (0.16 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-3H]+, Rule of HR True"
301.12268	4898649
302.09857	14561452	"Theoretical m/z 302.098713, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H15F2NO2-H]+, Rule of HR True"
303.10156	1956321
306.12863	456581	"Theoretical m/z 306.129417, Mass diff 0 (0 ppm), Formula C20H17FNO"
310.16006	413002	"Theoretical m/z 310.16018, Mass diff 0 (0.39 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-3H]+, Rule of HR True"
311.16785	4202622
312.15625	481173	"Theoretical m/z 312.156381, Mass diff 0 (0 ppm), Formula C20H20F2N"
312.17587	5277008	"Theoretical m/z 312.17583, Mass diff 0 (0.13 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-H]+, Rule of HR True"
313.17908	1541592
314.13486	4603364	"Theoretical m/z 314.135095, Mass diff 0 (0.75 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-3H]+, Rule of HR True"
315.13745	1284063
316.15103	529336	"Theoretical m/z 316.150745, Mass diff 0 (0.9 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-H]+, Rule of HR True"
321.15234	462266
322.16049	477463	"Theoretical m/z 322.160155, Mass diff 0 (1.04 ppm), SMILES FC=2C=CC=CC=2(C=NC(C=1C=CC(=CC=1(OCC))C(C)(C)C)C), Annotation [C21H26FNO-5H]+, Rule of HR True"
324.13919	706121	"Theoretical m/z 324.139428, Mass diff 0 (0.74 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H22FNO2-3H]+, Rule of HR True"
330.12982	23645208	"Theoretical m/z 330.129999, Mass diff 0 (0.54 ppm), SMILES FC2=CC=CC(F)=C2(C(O)=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO2-3H]+, Rule of HR True"
331.13318	6445398
332.1362	767018
339.16287	4693150
340.17084	5552209	"Theoretical m/z 340.170734, Mass diff 0 (0.31 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H24FNO2-H]+, Rule of HR True"
341.17407	1090521
342.12979	1221142	"Theoretical m/z 342.13056, Mass diff 0 (0 ppm), Formula C20H18F2NO2"
344.14554	6455454	"Theoretical m/z 344.145649, Mass diff 0 (0.32 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H21F2NO2-H]+, Rule of HR True"
345.14893	1487209
358.16104	1122816	"Theoretical m/z 358.16186, Mass diff 0 (0 ppm), Formula C21H22F2NO2"
359.16888	8156903	"Theoretical m/z 359.169129, Mass diff 0 (0.69 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H23F2NO2]+, Rule of HR False"
360.17233	1786570

NAME: Fenarimol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2638.9
PRECURSORMZ: 330.03189
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12Cl2N2O
INCHIKEY: NHOWDZOIZKMVAI-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 82
71.08549	670201	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
74.01504	595705	"Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
75.02291	2925243	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
76.03072	1037844	"Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
77.03851	1107208	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
79.02904	4816816	"Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True"
80.03684	1462167
85.10114	869828	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.0229	834179	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.0307	1284801	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
93.03348	775182	"Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
93.06986	820052	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
93.52684	1717461
94.53465	615485
97.10116	667022	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
102.04637	776070	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
107.02391	22439006	"Theoretical m/z 107.023988, Mass diff 0 (0.73 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True"
108.02724	2163833
110.99952	3475377	"Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.00736	4267396
112.99651	2228168
114.00442	1790463
128.04933	815041	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
128.06189	870423	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.04456	1195002	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
129.06973	1210518	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
137.01562	625914	"Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True"
138.99442	53122348	"Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00557	4566163	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
139.99773	4070888
140.99139	17512968
141.9948	1202613
148.00726	582654
150.04634	1234035
151.05408	1178591	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06195	3887622
153.06525	646410
163.05403	1208434	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.0618	875885
174.01038	595067	"Theoretical m/z 174.010497, Mass diff 0 (0.67 ppm), SMILES N=CC(=C)CC1=CC=C(C=C1)Cl, Annotation [C10H10ClN-5H]+, Rule of HR True"
176.06201	1447263	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
178.07756	557706	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
183.05521	2459753	"Theoretical m/z 183.055292, Mass diff 0 (0.45 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2, Annotation [C11H10N2O-3H]+, Rule of HR True"
186.04642	651930
187.05409	2928918	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
188.06192	1831976
189.06975	3665449	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.02902	1574258	"Theoretical m/z 190.029232, Mass diff 0 (1.12 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-4H]+, Rule of HR False"
190.07307	601008
191.0369	7709706	"Theoretical m/z 191.037057, Mass diff 0 (0.82 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True"
192.04022	1142713
193.03403	2492507
199.03084	687335	"Theoretical m/z 199.030908, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
212.04919	545306	"Theoretical m/z 212.050024, Mass diff 0 (0 ppm), Formula C16H6N"
214.06502	1904794	"Theoretical m/z 214.065674, Mass diff 0 (0 ppm), Formula C16H8N"
215.0256	937784	"Theoretical m/z 215.025827, Mass diff 0 (1.05 ppm), SMILES OC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C13H11ClO-3H]+, Rule of HR True"
217.01633	776094	"Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
219.03189	21464542	"Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=C(C=C2)Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True"
220.03516	2756768
221.0289	6879330	"Theoretical m/z 221.024843, Mass diff -0.005 (0 ppm), Formula C8H11Cl2N2O"
222.03212	972017
223.03075	2085457	"Theoretical m/z 223.030898, Mass diff 0 (0.66 ppm), SMILES C=CC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C15H13Cl-5H]+, Rule of HR True"
225.02766	769996	"Theoretical m/z 225.023781, Mass diff -0.004 (0 ppm), Formula C12H11Cl2"
242.08371	878355
243.09196	935972	"Theoretical m/z 243.091668, Mass diff 0 (1.2 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C=3C=CC=CC=3, Annotation [C17H14N2-3H]+, Rule of HR True"
250.04166	845536	"Theoretical m/z 250.041808, Mass diff 0 (0.59 ppm), SMILES N=CC(=C)C(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C16H14ClN-5H]+, Rule of HR True"
251.00234	22635662	"Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
252.00565	3326096
252.99931	14305152
254.00264	1975343
254.99631	2496820
277.0527	1290393	"Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-3H]+, Rule of HR True"
278.06149	589169
279.0687	973641	"Theoretical m/z 279.068348, Mass diff 0 (1.26 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-H]+, Rule of HR True"
295.06323	7863919	"Theoretical m/z 295.063282, Mass diff 0 (0.18 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2O-H]+, Rule of HR True"
296.06662	1564646
297.06018	2637744
313.02911	826499	"Theoretical m/z 313.029377, Mass diff 0 (0.85 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2-H]+, Rule of HR True"
330.03189	4892489	"Theoretical m/z 330.032105, Mass diff 0 (0.65 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2O]+, Rule of HR False"
331.0351	1080556
332.02896	3088452
333.03244	592646

NAME: Fluquinconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2744.9
PRECURSORMZ: 347.8204
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H8Cl2FN5O
INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 36
81.01358	1289057	"Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
94.02142	1609255
100.0182	1968195	"Theoretical m/z 100.018724, Mass diff 0 (0 ppm), Formula C7H2N"
108.02444	12140298	"Theoretical m/z 108.0244, Mass diff 0 (0.37 ppm), SMILES FC=1C=CC(N)=CC=1, Annotation [C6H6FN-3H]+, Rule of HR True"
108.98404	3040830	"Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
123.99493	4653508	"Theoretical m/z 123.994851, Mass diff 0 (0.63 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
125.99193	1613372
132.96063	1704872	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
134.02748	2541698
134.95766	1435434
153.49156	1304755
162.02245	1596435	"Theoretical m/z 162.022391, Mass diff 0 (0.37 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-2H]+, Rule of HR False"
163.03024	2315931	"Theoretical m/z 163.030216, Mass diff 0 (0.15 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-H]+, Rule of HR True"
170.01967	1593242	"Theoretical m/z 170.01728, Mass diff -0.003 (0 ppm), Formula C8H6ClFN"
170.96376	1786652	"Theoretical m/z 170.963711, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1NC)Cl)Cl, Annotation [C7H7Cl2N-4H]+, Rule of HR False"
172.96089	1719086
244.02005	3025268	"Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
258.02319	1872765
263.0491	1302540	"Theoretical m/z 263.049977, Mass diff 0 (0 ppm), Formula C12H9ClFN4"
272.01474	8430260	"Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C2=CC=C(C=C2)Cl), Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
274.01181	2714389	"Theoretical m/z 274.016513, Mass diff 0.004 (0 ppm), Formula C14HFN5O"
278.06003	2173287
286.01794	9264219	"Theoretical m/z 286.017785, Mass diff 0 (0.54 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(N)N1C2=CC=C(C=C2)Cl), Annotation [C14H9ClFN3O-3H]+, Rule of HR True"
288.01489	2915285	"Theoretical m/z 288.01067, Mass diff -0.005 (0 ppm), Formula C11H9Cl2FN3O"
298.01807	18740878	"Theoretical m/z 298.017791, Mass diff 0 (0.94 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC)N1C2=CC=C(C=C2)Cl), Annotation [C15H11ClFN3O-5H]+, Rule of HR True"
299.02152	2915475
300.01508	6215115
306.9837	2154262	"Theoretical m/z 306.98357, Mass diff 0 (0.42 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C=2C=CC(=CC=2Cl)Cl), Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
308.98074	1457014	"Theoretical m/z 308.974619, Mass diff -0.007 (0 ppm), Formula C12H4Cl2FN4O"
313.02875	16573859	"Theoretical m/z 313.02868, Mass diff 0 (0.22 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC=N)N1C2=CC=C(C=C2)Cl), Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
314.03241	2695700
315.02573	5301050	"Theoretical m/z 315.020427, Mass diff -0.006 (0 ppm), Formula C15H9Cl2N4"
340.03989	124717632	"Theoretical m/z 340.0396, Mass diff 0 (0.85 ppm), SMILES O=C2C=4C=C(F)C=CC=4(N=C(N1N=CN=C1)N2C3=CC=C(C=C3)Cl), Annotation [C16H9ClFN5O-H]+, Rule of HR True"
341.04352	20615764
342.03674	39894556
343.04047	6504804

NAME: Flusilazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2204.8
PRECURSORMZ: 315.10016
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H15F2N3Si
INCHIKEY: FQKUGOMFVDPBIZ-UHFFFAOYSA-N
INCHI: 
SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 45
77.03853	1158263	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
89.03851	1002387	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.04638	1401026	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
91.05421	2696071	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
109.04477	1402735	"Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
123.00593	3160621	"Theoretical m/z 123.00663, Mass diff 0 (0 ppm), Formula C6H4FSi"
128.02734	4238068	"Theoretical m/z 128.024872, Mass diff -0.003 (0 ppm), Formula C7H2N3"
137.0152	1247905	"Theoretical m/z 137.013973, Mass diff -0.002 (0 ppm), Formula C9HN2"
139.03723	2350812	"Theoretical m/z 139.037387, Mass diff 0 (1.13 ppm), SMILES FC1=CC=C(C=C1)[Si]C, Annotation [C7H9FSi-H]+, Rule of HR True"
150.04636	3303032	"Theoretical m/z 150.04675, Mass diff 0 (0 ppm), Formula C7H5FN3"
151.05409	5032029	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06194	7226126	"Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
153.06526	1725950
155.03217	9296184	"Theoretical m/z 155.031702, Mass diff -0.001 (0 ppm), Formula C10H7Si"
156.03548	1105660
162.97023	1153571
163.05412	1246724	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
164.06184	1611630	"Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3"
165.06984	8603766	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.01794	1684393
166.07315	1905300
170.05244	1542567	"Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3"
173.98109	2400518	"Theoretical m/z 173.980001, Mass diff -0.002 (0 ppm), Formula C11NSi"
179.06032	1275898	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
183.06041	3027305	"Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F"
200.98676	5601740
204.03232	2087135
206.05437	28165986	"Theoretical m/z 206.054432, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)[Si]CN2N=CN=C2, Annotation [C9H10FN3Si-H]+, Rule of HR True"
207.05768	3096774
208.05113	1056410
213.05292	1041774	"Theoretical m/z 213.053033, Mass diff 0 (0.53 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=CC=C2)C, Annotation [C13H13FSi-3H]+, Rule of HR True"
217.02795	2767585	"Theoretical m/z 217.027963, Mass diff 0 (0.06 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-3H]+, Rule of HR True"
219.04353	3066975	"Theoretical m/z 219.043613, Mass diff 0 (0.38 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-H]+, Rule of HR True"
220.07004	9147304	"Theoretical m/z 220.070072, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)[Si](C)CN2N=CN=C2, Annotation [C10H12FN3Si-H]+, Rule of HR True"
224.06485	5380861	"Theoretical m/z 224.064399, Mass diff -0.001 (0 ppm), Formula C12H10N3Si"
231.04362	2915397	"Theoretical m/z 231.043603, Mass diff 0 (0.07 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-3H]+, Rule of HR True"
233.05914	100236896	"Theoretical m/z 233.059253, Mass diff 0 (0.49 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-H]+, Rule of HR True"
234.0631	12091318
235.05589	4936842
246.06699	4185578
251.06963	9236836	"Theoretical m/z 251.06923, Mass diff -0.001 (0 ppm), Formula C16H12FSi"
252.07362	1165000
300.07614	4710592	"Theoretical m/z 300.076313, Mass diff 0 (0.58 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)CN3N=CN=C3, Annotation [C15H13F2N3Si-H]+, Rule of HR True"
314.09168	8096411	"Theoretical m/z 314.092505, Mass diff 0 (0 ppm), Formula C16H14F2N3Si"
315.10016	3931112

NAME: Flutriafol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2126.7
PRECURSORMZ: 296.14093
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H13F2N3O
INCHIKEY: JWUCHKBSVLQQCO-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 27
71.08549	940191	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
75.02293	2870467	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
82.03996	8296118	"Theoretical m/z 82.039974, Mass diff 0 (0.17 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04773	9368567
94.02133	618521	"Theoretical m/z 94.02133, Mass diff 0 (0 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False"
95.02912	5892988	"Theoretical m/z 95.029155, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
96.03693	864981	"Theoretical m/z 96.03698, Mass diff 0 (0.52 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False"
109.04479	1862757	"Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True"
113.03971	976486	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
123.02395	60428452	"Theoretical m/z 123.024072, Mass diff 0 (0.99 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
124.02734	3755203
138.04747	1497797	"Theoretical m/z 138.047553, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)C(O)C, Annotation [C8H9FO-2H]+, Rule of HR False"
164.06172	30301746	"Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3"
165.06522	3234874
169.04459	875485	"Theoretical m/z 169.045353, Mass diff 0 (0 ppm), Formula C12H6F"
170.05254	3336211	"Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3"
177.04651	721854	"Theoretical m/z 177.045867, Mass diff 0.001 (3.63 ppm), SMILES FC1=CC=C(C=C1)C(O)CNC=N, Annotation [C9H11FN2O-5H]+, Rule of HR True"
178.05429	1774418
179.04359	691676	"Theoretical m/z 179.04208, Mass diff -0.002 (0 ppm), Formula C9H5F2N2"
183.06041	879355	"Theoretical m/z 183.060449, Mass diff 0 (0.21 ppm), SMILES FC1=CC=CC=C1CC2=CC=CC=C2, Annotation [C13H11F-3H]+, Rule of HR True"
188.04314	844864
198.04746	676295	"Theoretical m/z 198.047543, Mass diff 0 (0.42 ppm), SMILES FC1=CC=CC=C1C(O)C2=CC=CC=C2, Annotation [C13H11FO-4H]+, Rule of HR False"
201.05093	2272442	"Theoretical m/z 201.051034, Mass diff 0 (0.52 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2(F), Annotation [C13H10F2-3H]+, Rule of HR True"
213.99322	836998
214.05864	693542
219.06151	25785398	"Theoretical m/z 219.061603, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2(F), Annotation [C13H10F2O-H]+, Rule of HR True"
220.06482	3504351

NAME: Hexaconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2125.5
PRECURSORMZ: 281.05115
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H17Cl2N3O
INCHIKEY: STMIIPIFODONDC-UHFFFAOYSA-N
INCHI: 
SMILES: CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 78
70.07771	471299	"Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
71.08552	961984	"Theoretical m/z 71.085529, Mass diff 0 (0.13 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
75.02294	882875	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
82.03997	20313164	"Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04775	16717919
84.05115	988773
85.06477	386637	"Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OCCCCC, Annotation [C5H12O-3H]+, Rule of HR True"
85.10116	1229440	"Theoretical m/z 85.101177, Mass diff 0 (0.2 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True"
89.03855	1335250	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
95.02914	538451
99.02286	766326	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
102.04638	381530	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
108.98395	1108567	"Theoretical m/z 108.983957, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.04481	1250968
109.99175	451810
110.99957	1898976	"Theoretical m/z 110.999607, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.00744	739131
113.03984	477809	"Theoretical m/z 113.039125, Mass diff -0.001 (0 ppm), Formula C9H5"
114.04648	390690
115.05421	910209	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
124.02737	999879	"Theoretical m/z 124.027765, Mass diff 0 (0 ppm), Formula C2H7ClN3O"
125.01522	2707896	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
127.01228	773756
131.04913	563812	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
136.00746	958524
138.0475	501251
139.00568	2290502	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
141.00276	668055
142.07767	517245
143.08553	890580	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.96062	594453	"Theoretical m/z 144.960636, Mass diff 0 (0.11 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
146.97621	2553312	"Theoretical m/z 146.976286, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
148.97333	1923372
149.01529	522053	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
153.01007	514209	"Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
158.97629	8857726	"Theoretical m/z 158.976276, Mass diff 0 (0.09 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
159.97957	612653
160.97331	5680816
161.97658	647788
162.97035	1317060
167.08542	404691	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
170.9762	911401	"Theoretical m/z 170.976281, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True"
172.95563	9107831	"Theoretical m/z 172.955545, Mass diff 0 (0.49 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
173.95894	621762
174.97119	14626509	"Theoretical m/z 174.971195, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-H]+, Rule of HR True"
175.97452	959477
176.96823	6557888
177.97156	405001
178.05431	1892483
178.96526	809461
179.04352	695831
180.05133	578819
184.9919	599997	"Theoretical m/z 184.991937, Mass diff 0 (0.2 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
186.98891	1136936
187.97896	661225	"Theoretical m/z 187.979025, Mass diff 0 (0.35 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-2H]+, Rule of HR False"
188.04312	655342
188.98666	1704852	"Theoretical m/z 188.98685, Mass diff 0 (1.01 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
189.97614	446378
190.98387	617181
213.02324	1797212	"Theoretical m/z 213.023233, Mass diff 0 (0.03 ppm), SMILES C1=CC(=CC(=C1CCCCC)Cl)Cl, Annotation [C11H14Cl2-3H]+, Rule of HR True"
213.9933	37508360
214.99651	4488483
215.02019	1003246
215.9904	23643660
216.99362	2609010
217.98744	3763424
220.06488	694840
231.03383	9815807	"Theoretical m/z 231.033802, Mass diff 0 (0.12 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CCCC, Annotation [C11H14Cl2O-H]+, Rule of HR True"
232.03711	1120655
233.03084	6273470
234.03398	740520
235.02791	981650
256.00375	5845720	"Theoretical m/z 256.003894, Mass diff 0 (0.56 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True"
257.00714	679775
258.00092	3617490
259.00458	388104
259.99802	502557
278.10553	1078804	"Theoretical m/z 278.105457, Mass diff 0 (0.26 ppm), SMILES OC(C=1C=CC=CC=1Cl)(CN2N=CN=C2)CCCC, Annotation [C14H18ClN3O-H]+, Rule of HR True"

NAME: Nuarimol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2440.1
PRECURSORMZ: 314.0614
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12ClFN2O
INCHIKEY: SAPGTCDSBGMXCD-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 102
74.01505	554866	"Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
75.02291	3019464	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
76.0307	531990	"Theoretical m/z 76.030753, Mass diff 0 (0.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
77.03852	487245	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
79.02904	4850430	"Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True"
80.03685	1450963
85.02601	1144187
85.10114	503153	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
87.0229	425903	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
88.0307	454083	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
93.03346	667561	"Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
93.06987	604295	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
93.52683	769626
94.02132	448066
95.02908	2844297	"Theoretical m/z 95.029155, Mass diff 0 (0.79 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
96.03691	695908
98.03616	488356
103.52988	1024818
104.06198	466403	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06986	485936	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.02392	23990402	"Theoretical m/z 107.023988, Mass diff 0 (0.64 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True"
108.02721	1680102
110.9995	1719322	"Theoretical m/z 110.999607, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.00734	4597122
112.99649	1374069
113.03954	770367	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
114.00442	1719256
120.03691	897357
123.02393	17954754	"Theoretical m/z 123.024072, Mass diff 0 (1.15 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
124.02734	1236054
129.0446	751876	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
129.06975	862214	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.02908	566320	"Theoretical m/z 131.029159, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-5H]+, Rule of HR True"
131.0854	372047	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
132.03682	670650
133.04468	478919	"Theoretical m/z 133.044809, Mass diff 0 (0.97 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
138.99442	36646700	"Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
139.00558	1940782	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
139.99773	2534118
140.99139	11951116	"Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF"
141.99483	829671
147.04768	463992
148.05551	1105021	"Theoretical m/z 148.055703, Mass diff 0 (1.31 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
149.02328	395412
150.04628	513922
152.06198	504494
155.0602	441640
158.03999	436911	"Theoretical m/z 158.040053, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)CC(=C)C=N, Annotation [C10H10FN-5H]+, Rule of HR True"
168.03691	589364
169.04468	642426
170.0525	4201439
171.06033	1280596
174.05873	1099569
175.06656	8646483	"Theoretical m/z 175.066598, Mass diff 0 (0.22 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
176.06979	1261020
181.04466	872685	"Theoretical m/z 181.044799, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-5H]+, Rule of HR True"
182.05254	525673
183.06042	2904613	"Theoretical m/z 183.060449, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-3H]+, Rule of HR True"
184.06366	442108
187.05414	1315392	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
191.03694	2205668	"Theoretical m/z 191.037057, Mass diff 0 (0.61 ppm), SMILES N=CN=CCCC1=CC=CC=C1Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True"
193.03407	677239
194.05252	681852
196.06815	1049600
197.05093	395906	"Theoretical m/z 197.051501, Mass diff 0 (0 ppm), Formula C12H6FN2"
199.0553	877211	"Theoretical m/z 199.055368, Mass diff 0 (0.34 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC=2, Annotation [C13H11FO-3H]+, Rule of HR True"
201.04575	790741	"Theoretical m/z 201.046558, Mass diff 0.001 (4.02 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-H]+, Rule of HR True"
202.05344	553273
203.06136	20662322	"Theoretical m/z 203.061512, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CN=CN=C2, Annotation [C11H9FN2O-H]+, Rule of HR True"
204.06476	2676294
205.04477	1554703	"Theoretical m/z 205.044804, Mass diff 0 (0.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-7H]+, Rule of HR True"
206.05263	1443941
207.06041	7018120	"Theoretical m/z 207.060454, Mass diff 0 (0.21 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-5H]+, Rule of HR True"
208.06345	1818213
209.01149	500756
217.02136	666124	"Theoretical m/z 217.021478, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
219.03189	4831986	"Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True"
220.03522	554730
221.0289	1460259	"Theoretical m/z 221.028179, Mass diff -0.001 (0 ppm), Formula C11H7ClFN2"
222.07109	502452	"Theoretical m/z 222.071349, Mass diff 0 (1.17 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC=2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
223.05554	372669	"Theoretical m/z 223.055373, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC=2, Annotation [C15H13FO-5H]+, Rule of HR True"
232.0556	1186560	"Theoretical m/z 232.055699, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-7H]+, Rule of HR True"
234.07129	1571405	"Theoretical m/z 234.071349, Mass diff 0 (0.25 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-5H]+, Rule of HR True"
235.03192	35328760	"Theoretical m/z 235.032047, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
236.03523	4887810
237.0289	11317503
238.03221	1565107
252.08177	482647	"Theoretical m/z 252.081918, Mass diff 0 (0.59 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FNO-3H]+, Rule of HR True"
260.07458	531308
261.08228	1931605	"Theoretical m/z 261.082239, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-3H]+, Rule of HR True"
262.0899	883211
263.09863	372243	"Theoretical m/z 263.097889, Mass diff 0.001 (2.82 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-H]+, Rule of HR True"
277.07712	493782	"Theoretical m/z 277.078993, Mass diff 0.002 (6.76 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C)C2=CC=CC=C2Cl, Annotation [C16H14ClFO+H]+, Rule of HR True"
278.08536	390067
279.09274	7937537	"Theoretical m/z 279.092823, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2O-H]+, Rule of HR True"
280.09613	1467844
297.05896	1448550	"Theoretical m/z 297.058918, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2-H]+, Rule of HR True"
313.05356	594315	"Theoretical m/z 313.054394, Mass diff 0 (0 ppm), Formula C17H11ClFN2O"
314.0614	9149115	"Theoretical m/z 314.061677, Mass diff 0 (0.88 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2O]+, Rule of HR False"
315.06476	1868459
316.05862	3051729
317.06219	622964

NAME: Paclobutrazol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2084
PRECURSORMZ: 281.05081
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H20ClN3O
INCHIKEY: RMOGWMIKYWRTKW-LSLKUGRBSA-N
INCHI: 
SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 52
70.07766	777223	"Theoretical m/z 70.077704, Mass diff 0 (0.63 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
77.0385	1057042	"Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
82.03991	4686852	"Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
87.04402	327086
89.03849	3387576	"Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04635	802208	"Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05416	757170	"Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
98.9995	753027	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
101.03849	391656	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
102.04631	728635	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.05413	3810140	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
104.06193	465570	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
112.05042	2274769	"Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
115.05412	584565	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04933	452874	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
117.06974	758120	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
125.01514	26005248	"Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.01848	2336147
127.01213	8615826
128.01546	733340
128.06187	920166	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
131.04903	1215365	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
132.05682	3377329	"Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
133.06024	327068
133.06461	704236
137.01514	346953	"Theoretical m/z 137.015252, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True"
138.02296	5292454
139.03075	1882017	"Theoretical m/z 139.030903, Mass diff 0 (1.1 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
140.01996	1615077
141.06969	691516	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
149.01515	3578290	"Theoretical m/z 149.015258, Mass diff 0 (0.72 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True"
151.01218	1299388
152.02609	527776	"Theoretical m/z 152.026147, Mass diff 0 (0.38 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-3H]+, Rule of HR True"
153.03384	461322	"Theoretical m/z 153.033972, Mass diff 0 (0.86 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-2H]+, Rule of HR False"
164.02599	804393	"Theoretical m/z 164.026153, Mass diff 0 (0.99 ppm), SMILES C=1C=C(C=CC=1CCNC)Cl, Annotation [C9H12ClN-5H]+, Rule of HR True"
165.01028	321132	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
167.02571	10998176	"Theoretical m/z 167.025827, Mass diff 0 (0.7 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-3H]+, Rule of HR True"
168.02901	925670
169.0227	3343408
170.02605	487824
179.03694	764076	"Theoretical m/z 179.037057, Mass diff 0 (0.65 ppm), SMILES N=CNCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClN2-3H]+, Rule of HR True"
191.03691	1115233	"Theoretical m/z 191.037047, Mass diff 0 (0.72 ppm), SMILES N(=CNCCC1=CC=C(C=C1)Cl)C, Annotation [C10H13ClN2-5H]+, Rule of HR True"
206.04784	820318	"Theoretical m/z 206.047947, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)CCC2=CC=C(C=C2)Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
208.04483	434325
209.01141	357068	"Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
218.04785	4171030	"Theoretical m/z 218.047952, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3-3H]+, Rule of HR True"
219.05109	489032
220.04486	1272641
236.0583	31913978	"Theoretical m/z 236.058521, Mass diff 0 (0.94 ppm), SMILES OCC(N1N=CN=C1)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3O-H]+, Rule of HR True"
237.06157	4053188
238.05525	9724929
239.05855	1252417

NAME: Penconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2037.7
PRECURSORMZ: 281.05112
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H15Cl2N3
INCHIKEY: WKBPZYKAUNRMKP-UHFFFAOYSA-N
INCHI: 
SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 48
75.0229	781707	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
82.03993	1512594	"Theoretical m/z 82.039974, Mass diff 0 (0.53 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
89.03851	1770592	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
99.02286	1231502	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
101.03854	641461	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
102.04635	2572725	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
115.05415	2852992	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.062	735470	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
122.99947	3844660	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
124.00734	1138949
124.99654	1810725
128.06192	1344626	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06972	1719375	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
136.00735	1287412
137.01517	2984302	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.00433	818464
139.01218	1050652
149.0152	991194	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02303	900272
151.03081	1260510	"Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
157.06343	1391602
158.9762	51249868	"Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
159.97954	3761743
160.97314	33606048
161.9765	2667514
162.97018	5920022
163.97353	873290
171.98395	2695599
172.99194	621594	"Theoretical m/z 172.991932, Mass diff 0 (0.05 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True"
173.98108	1713296
179.06215	693176	"Theoretical m/z 179.062204, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=C(C=1)C(C)CCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
184.99191	778049	"Theoretical m/z 184.991937, Mass diff 0 (0.15 ppm), SMILES C1=CC(=CC(=C1CCC)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
185.99968	5883386
186.98888	961392
187.99667	3822187
192.0321	4223768	"Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
194.02927	1330532
201.0231	724835	"Theoretical m/z 201.023227, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1CCCC)Cl)Cl, Annotation [C10H12Cl2-H]+, Rule of HR True"
204.0322	1753017	"Theoretical m/z 204.032297, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
206.0479	2957324	"Theoretical m/z 206.047947, Mass diff 0 (0.23 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
208.04492	870276
212.98535	4536072
213.99318	954634	"Theoretical m/z 213.993878, Mass diff 0 (0 ppm), Formula C8H6Cl2N3"
214.98238	2770725
248.09474	61993232	"Theoretical m/z 248.094898, Mass diff 0 (0.64 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)CCC, Annotation [C13H16ClN3-H]+, Rule of HR True"
249.09804	8792173
250.09166	19806074
251.09502	2773022

NAME: Propiconazole_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2404.4
PRECURSORMZ: 331.11655
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17Cl2N3O2
INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
INCHI: 
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 83
69.06986	374345	"Theoretical m/z 69.069879, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
70.07771	108591	"Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
71.08551	246864	"Theoretical m/z 71.085529, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
72.08886	33454
75.02293	72094	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
81.06989	56877	"Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07772	188511	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
83.08549	124321	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09336	129143	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
85.10116	435326	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.07258	50625	"Theoretical m/z 86.072615, Mass diff 0 (0.41 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False"
87.04408	49693	"Theoretical m/z 87.044053, Mass diff 0 (0.31 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True"
89.03851	27953	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05424	58124	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06988	36372	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
97.0648	78188	"Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
97.10121	59692	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
99.04407	128573	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
99.11681	115079	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
102.06305	27917
108.98392	146222	"Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99192	59752
110.98106	83025
111.1168	121702	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
111.98869	34389
112.12456	84335
113.13237	71737	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
114.06748	83247
117.06982	30239	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.07772	27283
122.99961	32219	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.13245	21243	"Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
127.07531	26058	"Theoretical m/z 127.075357, Mass diff 0 (0.37 ppm), SMILES O1CC(OC1C)CCC, Annotation [C7H14O2-3H]+, Rule of HR True"
127.14804	64824
128.04678	175212
129.05452	854890
131.08543	75905	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
136.00728	39586
137.98663	39426	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
138.99454	122317	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
141.06984	24927	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.06245	20461
144.9605	44289
146.05731	66395
146.95763	147665
147.06512	363193
149.02318	202908
153.16408	23730
158.97627	81515	"Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
160.97314	42487
162.97017	24191	"Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
165.07008	40091	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
172.95558	2041850	"Theoretical m/z 172.955545, Mass diff 0 (0.2 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
173.95895	55413
174.95261	1562774
175.14818	29927
175.95593	43979
176.94969	189062
177.95302	25521
190.96605	548220	"Theoretical m/z 190.966114, Mass diff 0 (0.33 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
191.96922	55277
192.96315	405076	"Theoretical m/z 192.96118, Mass diff -0.003 (0 ppm), Formula C10H3Cl2"
194.96008	72286
204.03244	23377	"Theoretical m/z 204.032297, Mass diff 0 (0.7 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
206.04823	28156	"Theoretical m/z 206.047947, Mass diff 0 (1.38 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
209.02925	64311
219.13808	27649
223.16927	23549
237.05829	90879	"Theoretical m/z 237.056143, Mass diff -0.003 (0 ppm), Formula C9H15Cl2N2O"
242.18291	41829
257.22656	22433
259.02869	1172930	"Theoretical m/z 259.028705, Mass diff 0 (0.06 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True"
259.1904	24726
260.03201	66855
260.19412	33289
261.02573	835554
262.02896	96908
263.02277	150739
272.02679	29535
282.05261	22174	"Theoretical m/z 282.056478, Mass diff 0.003 (0 ppm), Formula C13H14Cl2N3"
324.98645	25470
327.25314	51232
429.0892	39122

NAME: Propiconazole_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2412
PRECURSORMZ: 306.10004
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17Cl2N3O2
INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
INCHI: 
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 44
67.05418	552821	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
68.06202	1030209	"Theoretical m/z 68.062054, Mass diff 0 (0.5 ppm), SMILES CCCCC, Annotation [C5H12-4H]+, Rule of HR False"
69.06982	3584596	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
70.07767	296247	"Theoretical m/z 70.077704, Mass diff 0 (0.48 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
74.01501	327151	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02289	423811	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
82.03995	412855	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
85.06477	502707	"Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OC(C)CCC, Annotation [C5H12O-3H]+, Rule of HR True"
85.10113	405487	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
86.07256	979517	"Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False"
99.02284	440748	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
108.98392	1425409	"Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
109.99174	640839
110.98093	740707
122.99948	723636	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
128.00218	311983	"Theoretical m/z 128.00338, Mass diff 0.001 (0 ppm), Formula C3H8Cl2N"
128.06192	703160	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
136.00735	454881
137.98656	670044	"Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
138.99443	974958	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
140.99138	296370
144.96043	738910	"Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
146.97612	958672	"Theoretical m/z 146.976286, Mass diff 0 (1.13 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
148.97328	421393
158.9762	1238744	"Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
160.97322	768016
162.97041	313978	"Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O"
172.95554	27286380	"Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
173.95885	2084001
174.95248	17524622
175.95583	1373581
176.94952	2821346
190.96594	9788582	"Theoretical m/z 190.966114, Mass diff 0 (0.91 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
191.96925	742698
192.9631	6309526	"Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2"
193.96643	443129
194.96013	1008784
206.04793	605781	"Theoretical m/z 206.047947, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
256.00366	275476	"Theoretical m/z 256.003894, Mass diff 0 (0.92 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True"
259.02862	16228730	"Theoretical m/z 259.028705, Mass diff 0 (0.33 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True"
260.03195	2049103
261.0256	10371682
262.02893	1315964
263.02258	1715132

NAME: Tebuconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2434.3
PRECURSORMZ: 294.11774
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C16H22ClN3O
INCHIKEY: PXMNMQRDXWABCY-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 57
67.05418	607234	"Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CC(C)(C)C, Annotation [C5H12-5H]+, Rule of HR True"
70.03995	5693050	"Theoretical m/z 70.039976, Mass diff 0 (0.37 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
77.03853	1026488	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04639	322875	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05419	387318	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06986	385668	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.03995	5327692	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04775	4562284
85.06475	1316042	"Theoretical m/z 85.06479, Mass diff 0 (0.47 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-3H]+, Rule of HR True"
85.10114	1544027	"Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
89.03853	3420965	"Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04639	661825	"Theoretical m/z 90.046401, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05419	763119	"Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
98.99954	1153934	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
99.08038	401386	"Theoretical m/z 99.080444, Mass diff 0 (-0.65 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
102.04636	335839	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05417	2872456	"Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
113.01512	336836	"Theoretical m/z 113.015257, Mass diff 0 (1.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True"
115.05418	574010	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06979	326450	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
125.01518	27428650	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.0185	2004723
127.01217	9155065
128.0619	1995640	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06973	1886801	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07761	488698
138.023	2164505
139.03079	2351902	"Theoretical m/z 139.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
140.02002	945208
141.0278	1233634
145.0647	535432	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
150.10251	1154491	"Theoretical m/z 150.102578, Mass diff 0 (0.46 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
151.03081	371038	"Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
153.04646	2277470	"Theoretical m/z 153.046558, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
155.06023	1360103
162.02301	1040506
163.03081	5861830	"Theoretical m/z 163.030898, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
164.0342	1407540
164.11816	539679	"Theoretical m/z 164.118219, Mass diff 0 (0.36 ppm), SMILES N=1C=NN(C=1)CC(C)C(C)(C)C, Annotation [C9H17N3-3H]+, Rule of HR True"
165.02792	3574452
165.04649	1641240	"Theoretical m/z 165.046548, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True"
166.04982	521266
167.04355	853152
168.11307	1260663	"Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
181.04131	500657	"Theoretical m/z 181.041467, Mass diff 0 (0.87 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True"
183.03841	334641
192.03212	704434	"Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
205.07787	755154	"Theoretical m/z 205.077849, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-5H]+, Rule of HR True"
207.09346	2399679	"Theoretical m/z 207.0935, Mass diff 0 (0.19 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-3H]+, Rule of HR True"
208.09683	446162
209.0905	673128
250.074	31522050	"Theoretical m/z 250.074161, Mass diff 0 (0.64 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-H]+, Rule of HR True"
251.07732	3957559
252.07097	9784922
253.07431	1224176
274.11029	1039882	"Theoretical m/z 274.110559, Mass diff 0 (0.98 ppm), SMILES N=1C=NN(C=1)CC(CCC2=CC=C(C=C2)Cl)C(C)C, Annotation [C15H20ClN3-3H]+, Rule of HR True"
276.10751	343220

NAME: Tetraconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2000.4
PRECURSORMZ: 343.69571
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C13H11Cl2F4N3O
INCHIKEY: LQDARGUHUSPFNL-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 47
82.03997	1732578	"Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
89.03856	1807605	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
99.02293	1455918	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
101.0009	1827911	"Theoretical m/z 101.000888, Mass diff 0 (0.11 ppm), SMILES FC(F)C(F)F, Annotation [C2H2F4-H]+, Rule of HR True"
102.04641	2180031	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
115.05421	1633578	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
122.99954	1947191	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
125.01524	2014918	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
129.06981	870774	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
136.00745	7076328	"Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3"
137.01523	3412645	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
138.00444	2388037
139.01222	1031605	"Theoretical m/z 139.012609, Mass diff 0 (0 ppm), Formula C5H6ClF2"
149.01529	2164217	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02307	1748540	"Theoretical m/z 150.023428, Mass diff 0 (0 ppm), Formula C4H6ClFN3"
151.01227	1138894	"Theoretical m/z 151.012609, Mass diff 0 (0 ppm), Formula C6H6ClF2"
152.00236	1108819	"Theoretical m/z 152.002693, Mass diff 0 (0 ppm), Formula C3H4ClFN3O"
155.00568	841697	"Theoretical m/z 155.006381, Mass diff 0 (0 ppm), Formula C8H5ClF"
158.97627	8414278	"Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
160.97331	5608647	"Theoretical m/z 160.973637, Mass diff 0 (0 ppm), Formula C4H5Cl2F2"
163.00566	1626878	"Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2"
169.02145	1030308	"Theoretical m/z 169.022031, Mass diff 0 (0 ppm), Formula C9H7ClF"
170.97626	9482360	"Theoretical m/z 170.976281, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True"
171.98404	2159878	"Theoretical m/z 171.984107, Mass diff 0 (0.39 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-2H]+, Rule of HR False"
172.97339	6383674	"Theoretical m/z 172.973637, Mass diff 0 (0 ppm), Formula C5H5Cl2F2"
173.98117	1413345
174.9704	1361189
183.0791	838764	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
184.99199	2360936	"Theoretical m/z 184.991937, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
185.97461	1373520	"Theoretical m/z 185.974666, Mass diff 0 (0 ppm), Formula C10HClNO"
186.98898	1624848	"Theoretical m/z 186.989287, Mass diff 0 (0 ppm), Formula C6H7Cl2F2"
187.97162	910047	"Theoretical m/z 187.971473, Mass diff -0.001 (0 ppm), Formula C7HClF2NO"
190.98244	3624490	"Theoretical m/z 190.983059, Mass diff 0 (0 ppm), Formula C8H6Cl2F"
191.03702	1100721	"Theoretical m/z 191.037601, Mass diff 0 (0 ppm), Formula C10H8ClN2"
192.97968	1866486	"Theoretical m/z 192.979865, Mass diff 0 (0 ppm), Formula C5H6Cl2F3"
204.03232	2570214	"Theoretical m/z 204.032297, Mass diff 0 (0.12 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
206.02934	826459	"Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
212.98544	991765	"Theoretical m/z 212.986093, Mass diff 0 (0 ppm), Formula C5H7Cl2F4"
218.04804	3796232	"Theoretical m/z 218.047952, Mass diff 0 (0.4 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True"
220.045	1117666
254.02451	3515113	"Theoretical m/z 254.024631, Mass diff 0 (0.48 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H11Cl2N3-H]+, Rule of HR True"
256.02154	2055892
267.01935	3046316	"Theoretical m/z 267.019433, Mass diff 0 (0.31 ppm), SMILES FC(F)C(F)(F)OCC(C=1C=CC=CC=1Cl)C, Annotation [C11H11ClF4O-3H]+, Rule of HR True"
336.052	81645312
337.05554	11051118
338.04883	26127950
339.0527	3540245

NAME: Triadimenol_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2056.9
PRECURSORMZ: 283.04742
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H18ClN3O2
INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 54
70.03994	5573554	"Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
71.0433	239457
72.98392	430453	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
73.04674	566755
75.0229	754606	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03852	434100	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05418	435733	"Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06985	422642	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.03994	373877	"Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04771	466221
84.05562	667667
84.09332	323733	"Theoretical m/z 84.093352, Mass diff 0 (0.38 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
85.0396	1126299	"Theoretical m/z 85.040188, Mass diff 0 (0 ppm), Formula C3H5N2O"
98.99955	2313350	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
100.00735	1039654
100.99662	517532
102.0044	357497
110.03487	298080	"Theoretical m/z 110.03489, Mass diff 0 (0.19 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
110.99956	616215	"Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
112.05045	20693084	"Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
113.01516	463310	"Theoretical m/z 113.015257, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True"
113.05375	1673398
126.99445	827883	"Theoretical m/z 126.994526, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
128.00223	15175712	"Theoretical m/z 128.002351, Mass diff 0 (0.94 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
129.00555	1474989
129.9993	4895978
131.00259	356520
131.0854	326271	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
139.0056	627460	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
141.01001	1329526	"Theoretical m/z 141.010166, Mass diff 0 (1.1 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True"
143.00713	350436
147.06543	233733
150.10248	1612782	"Theoretical m/z 150.102578, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
153.02129	495638	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
154.02895	257340	"Theoretical m/z 154.029289, Mass diff 0 (0 ppm), Formula C10H4NO"
168.11305	15995738	"Theoretical m/z 168.113132, Mass diff 0 (0.49 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
169.00496	558143	"Theoretical m/z 169.00509, Mass diff 0 (0.77 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True"
169.11034	252224	"Theoretical m/z 169.110279, Mass diff -0.001 (0 ppm), Formula C9H15NO2"
169.11633	1541469
170.0127	491753	"Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False"
171.00198	222963	"Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl"
172.00975	247660
180.03223	326948	"Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
181.0162	489388	"Theoretical m/z 181.016321, Mass diff 0 (0.67 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
182.02925	230809
183.05718	447645	"Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO"
208.02712	1167855	"Theoretical m/z 208.02721, Mass diff 0 (0.43 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True"
209.01158	335330	"Theoretical m/z 209.01123, Mass diff 0 (1.68 ppm), SMILES N=CNC(OC1=CC=C(C=C1)Cl)CO, Annotation [C9H11ClN2O2-5H]+, Rule of HR True"
210.02412	323230
211.05194	401232	"Theoretical m/z 211.052041, Mass diff 0 (0.48 ppm), SMILES OC(COC1=CC=C(C=C1)Cl)C(C)C, Annotation [C11H15ClO2-3H]+, Rule of HR True"
221.08426	268518	"Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2"
238.03764	260048	"Theoretical m/z 238.037784, Mass diff 0 (0.61 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True"
281.05096	384385
355.06964	475338

NAME: Triadimenol_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2070.7
PRECURSORMZ: 293.17468
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H18ClN3O2
INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 116
69.06983	31011	"Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
70.07768	297883	"Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
71.04909	17117	"Theoretical m/z 71.049142, Mass diff 0 (0.73 ppm), SMILES OCC(C)C, Annotation [C4H10O-3H]+, Rule of HR True"
73.02839	42882	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
75.02293	51576	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
77.03854	51048	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04639	16245	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05419	18575	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06986	24345	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07766	51031	"Theoretical m/z 82.077702, Mass diff 0 (0.51 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-4H]+, Rule of HR False"
83.08547	20897	"Theoretical m/z 83.085527, Mass diff 0 (0.68 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
84.09334	24526	"Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
85.02836	64170	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
87.04404	22843	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
89.03853	24431	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05418	66193	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.04909	58421	"Theoretical m/z 95.049141, Mass diff 0 (-0.54 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08548	62275	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
98.0362	25746
99.04398	139191
99.11676	16823	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
100.00736	64326
100.9966	22257
102.04638	19994	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
104.06197	60791	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
105.06984	23395	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
110.10888	24101
111.04414	25138
111.11675	24716	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
112.05044	1143564	"Theoretical m/z 112.050541, Mass diff 0 (0.9 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
113.03841	39769	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
113.05375	118585
113.13238	86642	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
115.05416	20056	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06977	21914	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.08546	18047	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
121.0647	29865	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
126.06743	31281	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
127.03885	42921
127.05402	41393	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.00224	853459	"Theoretical m/z 128.002351, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
128.06192	27589	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.00557	76517
129.06973	51519	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
129.99931	275135
131.00262	15333
131.08543	57996	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
134.03612	18969	"Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
137.13235	16665	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
139.00558	52933	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
139.05414	52327	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
139.07526	55566	"Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2"
140.08298	11537	"Theoretical m/z 140.082387, Mass diff -0.001 (0 ppm), Formula C6H10N3O"
141.01004	92435	"Theoretical m/z 141.010166, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True"
141.0697	146043	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
143.0071	15221
144.05687	12078	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
145.0647	20655	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
146.07253	14363	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
147.08029	16273	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
149.02324	13808
150.10243	102464	"Theoretical m/z 150.102578, Mass diff 0 (0.99 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
151.02408	17352
151.07524	13638	"Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True"
153.0213	35499	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
153.06972	41551	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
158.97621	12844	"Theoretical m/z 158.975001, Mass diff -0.002 (0 ppm), Formula C8ClN2"
160.08812	17677	"Theoretical m/z 160.089302, Mass diff 0.001 (0 ppm), Formula C8H15ClN"
161.09598	20554	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
164.06187	12605	"Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O"
168.11307	970706	"Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
169.00485	69996	"Theoretical m/z 169.00509, Mass diff 0 (1.42 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True"
169.11639	85442
170.0127	23999	"Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False"
171.01062	30631
174.06754	28102
174.10364	22297	"Theoretical m/z 174.103924, Mass diff 0 (1.63 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-4H]+, Rule of HR False"
175.11159	15838	"Theoretical m/z 175.111749, Mass diff 0 (0.91 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-3H]+, Rule of HR True"
177.09094	12674	"Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2"
178.07753	13812	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
181.06441	32982	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
181.08556	17517
181.10098	23295	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
183.05678	17812	"Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO"
183.08026	15816	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
186.09927	14638
190.09866	12767
191.10644	22936	"Theoretical m/z 191.106653, Mass diff 0 (1.11 ppm), SMILES OC(COC1=CC=CC=C1)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True"
194.10875	14567	"Theoretical m/z 194.106015, Mass diff -0.003 (0 ppm), Formula C7H17ClN3O"
196.98492	13270
199.04239	14929
199.11166	13967	"Theoretical m/z 199.11229, Mass diff 0 (0 ppm), Formula C14H15O"
205.1012	14858	"Theoretical m/z 205.097703, Mass diff -0.004 (0 ppm), Formula C11H13N2O2"
205.12233	13435	"Theoretical m/z 205.122855, Mass diff 0 (0 ppm), Formula C13H17O2"
207.11676	27720	"Theoretical m/z 207.113353, Mass diff -0.004 (0 ppm), Formula C11H15N2O2"
210.01102	18515	"Theoretical m/z 210.011052, Mass diff -0.001 (0 ppm), Formula C13H5ClN"
210.10346	19668	"Theoretical m/z 210.103122, Mass diff -0.001 (0 ppm), Formula C13H12N3"
210.99068	16773
211.0753	23833	"Theoretical m/z 211.075842, Mass diff 0.001 (2.57 ppm), SMILES O(C1=CC=C(C=C1)Cl)C(N)CC(C)C, Annotation [C11H16ClNO-2H]+, Rule of HR False"
225.04276	29936	"Theoretical m/z 225.042535, Mass diff 0 (1 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)NC=NC, Annotation [C10H13ClN2O2-3H]+, Rule of HR True"
226.99541	12703
232.12434	19258
238.03749	45679	"Theoretical m/z 238.037784, Mass diff 0 (1.24 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True"
238.96753	46343	"Theoretical m/z 238.96483, Mass diff -0.003 (0 ppm), Formula C12ClN2O2"
240.94694	13418
242.11723	22833
248.09468	13129	"Theoretical m/z 248.09545, Mass diff 0 (0 ppm), Formula C13H15ClN3"
252.98325	61236	"Theoretical m/z 252.98048, Mass diff -0.003 (0 ppm), Formula C13H2ClN2O2"
254.96223	21968
268.9783	19818
270.96698	18716
299.00693	14375
411.13229	139426
412.13275	46888
413.12875	29185
415.03662	14564

NAME: Metconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2520.1
PRECURSORMZ: 319.14459
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H22ClN3O
INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
INCHI: 
SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 126
69.06984	882078	"Theoretical m/z 69.069879, Mass diff 0 (0.56 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
70.03996	4149192	"Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
71.08549	1409850	"Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
77.03853	611040	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05421	811896	"Theoretical m/z 79.054227, Mass diff 0 (0.21 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True"
82.03995	3954402	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04777	3650502
84.09334	401911	"Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False"
85.10114	934127	"Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True"
86.07256	1959560	"Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)C(C)C, Annotation [C5H12O-2H]+, Rule of HR False"
89.03854	2812979	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04641	541792	"Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05421	1258662	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
93.06988	261231	"Theoretical m/z 93.069877, Mass diff 0 (0.04 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
95.0855	704267	"Theoretical m/z 95.085527, Mass diff 0 (0.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
97.06477	1205100	"Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
97.10116	535350	"Theoretical m/z 97.101177, Mass diff 0 (0.17 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True"
98.03622	276018
98.10452	221839
98.99955	536152	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
99.11678	351115	"Theoretical m/z 99.116827, Mass diff 0 (0.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14+H]+, Rule of HR True"
100.99662	225875
102.04637	333693	"Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05418	735903	"Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
107.08549	2125080	"Theoretical m/z 107.085525, Mass diff 0 (0.32 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True"
109.10117	343069	"Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True"
110.07109	446339	"Theoretical m/z 110.07127, Mass diff 0 (1.63 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True"
110.10895	508792
111.08041	274252	"Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-3H]+, Rule of HR True"
112.00738	439576
112.12462	212413
113.13237	226486	"Theoretical m/z 113.132475, Mass diff 0 (0.93 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16+H]+, Rule of HR True"
114.06756	214888
115.05418	3375800	"Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
116.06198	1397111	"Theoretical m/z 116.062054, Mass diff 0 (0.64 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
117.0698	2307557	"Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
118.0776	255978
125.01519	20764222	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
125.09603	4168928	"Theoretical m/z 125.096094, Mass diff 0 (0.51 ppm), SMILES OC1(C)(CCCC1(C)(C)), Annotation [C8H16O-3H]+, Rule of HR True"
126.01851	1375912
126.0994	346934
127.0122	5637092
127.05401	220404	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06194	1347333	"Theoretical m/z 128.062044, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
129.06975	3108183	"Theoretical m/z 129.069869, Mass diff 0 (0.92 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True"
130.07764	786665
131.08543	580613	"Theoretical m/z 131.085519, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True"
138.02298	474211
138.06613	4327012	"Theoretical m/z 138.066186, Mass diff 0 (0.41 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True"
139.03081	2219602	"Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
140.02004	487597
141.02783	808132
141.06976	4606048	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07323	697413
143.08546	345028	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.0569	300115	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
145.06471	4283698	"Theoretical m/z 145.063453, Mass diff 0.001 (8.66 ppm), SMILES N=1C=NN(C=1)CCC(C)CC, Annotation [C8H15N3-8H]+, Rule of HR False"
146.06808	259802
147.08032	649273
149.02328	211331
151.03081	1312828	"Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
151.14806	339599	"Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
152.03868	395309
152.06189	745338	"Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
152.08159	286154	"Theoretical m/z 152.081842, Mass diff 0 (1.66 ppm), SMILES OC(CN1N=CN=C1)C(C)C, Annotation [C7H13N3O-3H]+, Rule of HR True"
153.04645	1527358	"Theoretical m/z 153.046558, Mass diff 0 (0.71 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
153.08952	2407912
154.07758	445458	"Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O"
155.08543	883600	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
159.08037	1119865	"Theoretical m/z 159.079103, Mass diff 0.001 (7.96 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C), Annotation [C9H15N3-6H]+, Rule of HR False"
162.02293	278901
163.03082	1638629	"Theoretical m/z 163.030898, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
164.03864	576500
165.02791	1540915
165.06976	745901	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07773	325204	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.0257	354659
167.06212	711822	"Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True"
167.08543	937760	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.03358	312350	"Theoretical m/z 168.033652, Mass diff 0 (0.43 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-2H]+, Rule of HR False"
169.101	235590	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
175.03082	647027	"Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True"
176.03865	949730
176.11816	461702	"Theoretical m/z 176.118219, Mass diff 0 (0.33 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C)(C), Annotation [C10H17N3-3H]+, Rule of HR True"
177.0464	966272	"Theoretical m/z 177.046554, Mass diff 0 (0.87 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True"
178.03575	462615
178.0777	524449	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.02573	2162436	"Theoretical m/z 179.025817, Mass diff 0 (0.49 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True"
179.04343	457091
179.0622	247358	"Theoretical m/z 179.062204, Mass diff 0 (0.02 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
180.03355	1064754	"Theoretical m/z 180.033642, Mass diff 0 (0.51 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False"
181.04132	2022312	"Theoretical m/z 181.041467, Mass diff 0 (0.81 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True"
181.10107	256696	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
182.03044	552995
182.10901	411435	"Theoretical m/z 182.108995, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2, Annotation [C14H20-6H]+, Rule of HR False"
183.03842	474055
189.04643	444184	"Theoretical m/z 189.046559, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1CC(CC)CC)Cl, Annotation [C12H17Cl-7H]+, Rule of HR True"
191.06212	258081	"Theoretical m/z 191.062209, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCCCC)Cl, Annotation [C12H17Cl-5H]+, Rule of HR True"
192.03217	718874
193.04144	1062642	"Theoretical m/z 193.041472, Mass diff 0 (0.17 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True"
194.04922	1291665	"Theoretical m/z 194.049298, Mass diff 0 (0.4 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-4H]+, Rule of HR False"
195.03851	686692
196.04628	366825
197.13238	859350	"Theoretical m/z 197.132476, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2(C), Annotation [C15H22-5H]+, Rule of HR True"
207.05705	720667	"Theoretical m/z 207.057113, Mass diff 0 (0.3 ppm), SMILES OC(C)C(CC1=CC=C(C=C1)Cl)CC, Annotation [C12H17ClO-5H]+, Rule of HR True"
209.10902	235960	"Theoretical m/z 209.10915, Mass diff 0 (0.62 ppm), SMILES C=1C=C(C=CC=1CCCCC(C)C)Cl, Annotation [C13H19Cl-H]+, Rule of HR True"
215.14308	956620	"Theoretical m/z 215.143045, Mass diff 0 (0.16 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C)(C)), Annotation [C15H22O-3H]+, Rule of HR True"
217.07785	1450905	"Theoretical m/z 217.077849, Mass diff 0 (0 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)C2(C))Cl, Annotation [C14H19Cl-5H]+, Rule of HR True"
219.09341	1197994	"Theoretical m/z 219.0935, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)(C)C2)Cl, Annotation [C14H19Cl-3H]+, Rule of HR True"
221.07265	521367	"Theoretical m/z 221.072763, Mass diff 0 (0.51 ppm), SMILES OC2C(C)CCC2(CC1=CC=C(C=C1)Cl), Annotation [C13H17ClO-3H]+, Rule of HR True"
232.10127	1670206
233.10442	257786
234.09828	553362
235.08832	1468234	"Theoretical m/z 235.088418, Mass diff 0 (0.42 ppm), SMILES OC2(C)(C(C)CCC2(CC1=CC=C(C=C1)Cl)), Annotation [C14H19ClO-3H]+, Rule of HR True"
237.08537	698565
239.004	229278	"Theoretical m/z 239.001215, Mass diff -0.003 (0 ppm), Formula C13H4ClN2O"
248.0584	1270709	"Theoretical m/z 248.058511, Mass diff 0 (0.45 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True"
250.05547	408103
250.11176	2773806	"Theoretical m/z 250.111899, Mass diff 0 (0.56 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(C)(C)), Annotation [C15H21ClO-2H]+, Rule of HR False"
251.11507	310111
252.10869	876147	"Theoretical m/z 252.113687, Mass diff 0.004 (0 ppm), Formula C15H14N3O"
262.074	885440	"Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(CN1N=CN=C1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True"
264.07098	276198
301.13397	791926
303.13095	235751
319.14459	529161	"Theoretical m/z 319.144593, Mass diff 0 (0.01 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C)(C)), Annotation [C17H22ClN3O]+, Rule of HR False"

NAME: Triflumizole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2061.5
PRECURSORMZ: 345.08514
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H15ClF3N3O
INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
INCHI: 
SMILES: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 128
68.03688	2151173
69.03346	156091
69.06984	338400	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
71.08549	197308	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
73.06475	843795	"Theoretical m/z 73.064792, Mass diff 0 (0.58 ppm), SMILES O(C)CCC, Annotation [C4H10O-H]+, Rule of HR True"
74.01502	122948	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
75.02293	135209	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
81.04472	473101	"Theoretical m/z 81.044727, Mass diff 0 (0.09 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-H]+, Rule of HR True"
81.06988	397246	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
85.10114	329178	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
88.05185	93187	"Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O"
91.05422	124680	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.01354	116713	"Theoretical m/z 93.014053, Mass diff 0 (0 ppm), Formula C6H2F"
93.06988	93003	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.04134	112167	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
99.04401	124738	"Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3"
108.98399	194844	"Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
114.06752	89051	"Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O"
119.01023	93398	"Theoretical m/z 119.01086, Mass diff 0 (0 ppm), Formula C5H2F3"
119.0491	95727	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
119.0855	88159	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
123.04399	126512
124.01815	100989	"Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N"
125.01969	856111	"Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2"
126.06743	88613
132.01807	333423	"Theoretical m/z 132.019787, Mass diff 0.001 (0 ppm), Formula C6H2N3O"
134.03996	109009	"Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
138.02751	92903	"Theoretical m/z 138.027907, Mass diff 0 (0 ppm), Formula C3H3F3N3"
141.06975	87000	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
143.01028	956554	"Theoretical m/z 143.010309, Mass diff 0 (0.2 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-3H]+, Rule of HR True"
144.01808	1901401	"Theoretical m/z 144.018134, Mass diff 0 (0.37 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-2H]+, Rule of HR False"
145.03218	451039	"Theoretical m/z 145.034407, Mass diff 0.002 (0 ppm), Formula C3H8ClF2N2"
148.0304	147924	"Theoretical m/z 148.0311, Mass diff 0 (0 ppm), Formula C7H3FN3"
150.01053	305728	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
151.02313	100416
152.02628	188154	"Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
152.06203	166826	"Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
154.99319	413995	"Theoretical m/z 154.993318, Mass diff 0 (0 ppm), Formula C10FO"
155.06024	220787	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.01802	99217	"Theoretical m/z 156.019787, Mass diff 0.001 (0 ppm), Formula C8H2N3O"
156.09335	88642	"Theoretical m/z 156.093701, Mass diff 0 (0 ppm), Formula C7H11FN3"
156.99623	510231	"Theoretical m/z 156.996879, Mass diff 0 (0 ppm), Formula C6H3ClFN2"
158.98073	374419	"Theoretical m/z 158.980768, Mass diff 0 (0.24 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-3H]+, Rule of HR True"
159.98846	208195	"Theoretical m/z 159.988593, Mass diff 0 (0.83 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-2H]+, Rule of HR False"
160.97777	139021	"Theoretical m/z 160.979417, Mass diff 0.001 (0 ppm), Formula C9H2ClO"
163.01825	110984	"Theoretical m/z 163.01839, Mass diff 0 (0 ppm), Formula C12H3O"
163.02266	321139	"Theoretical m/z 163.024986, Mass diff 0.002 (0 ppm), Formula C3H7ClF3N2"
164.0305	724143	"Theoretical m/z 164.031181, Mass diff 0 (0 ppm), Formula C9H4F2N"
165.03845	239687
165.06984	233984	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
168.00104	386587	"Theoretical m/z 168.00163, Mass diff 0 (0 ppm), Formula C8H4ClFN"
169.00896	113606	"Theoretical m/z 169.008968, Mass diff -0.001 (0 ppm), Formula C11H2FO"
170.02115	1478655	"Theoretical m/z 170.021759, Mass diff 0 (0 ppm), Formula C8H3F3N"
171.02901	309026
174.0042	92792	"Theoretical m/z 174.004584, Mass diff 0 (0 ppm), Formula C3H4ClF3N3"
176.01329	143407	"Theoretical m/z 176.013639, Mass diff 0 (0 ppm), Formula C12H2NO"
178.98692	4811641	"Theoretical m/z 178.986988, Mass diff 0 (0.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True"
179.99028	572582
180.98395	1511588	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
181.98743	257386
182.0713	186634	"Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O"
183.07979	127636	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
184.03685	1314494	"Theoretical m/z 184.037409, Mass diff 0 (0 ppm), Formula C9H5F3N"
185.04005	178296
185.09601	137566	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
185.99164	2630093	"Theoretical m/z 185.992208, Mass diff 0 (0 ppm), Formula C8H3ClF2N"
186.995	236738
187.98865	955849	"Theoretical m/z 187.990316, Mass diff 0.001 (0 ppm), Formula C10H3ClNO"
189.02583	168051	"Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2"
189.07001	160727	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.02905	266229	"Theoretical m/z 190.029289, Mass diff 0 (0 ppm), Formula C13H4NO"
191.00092	171767	"Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
191.10658	133321	"Theoretical m/z 191.10476, Mass diff -0.002 (0 ppm), Formula C10H14F3"
192.03653	155572	"Theoretical m/z 192.037329, Mass diff 0 (0 ppm), Formula C9H4F2N3"
196.0134	192366	"Theoretical m/z 196.013533, Mass diff 0 (0.68 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N))Cl, Annotation [C7H5ClF3N+H]+, Rule of HR True"
197.04469	130030	"Theoretical m/z 197.048166, Mass diff 0.003 (0 ppm), Formula C9H10ClN2O"
197.99173	409877	"Theoretical m/z 197.992208, Mass diff 0 (0 ppm), Formula C9H3ClF2N"
198.01126	173190	"Theoretical m/z 198.012195, Mass diff 0 (0 ppm), Formula C9H6ClFNO"
198.99942	1948872	"Theoretical m/z 198.999546, Mass diff 0 (0 ppm), Formula C12HF2O"
200.00725	1180537	"Theoretical m/z 200.007858, Mass diff 0 (0 ppm), Formula C9H5ClF2N"
200.99646	764315	"Theoretical m/z 200.99521, Mass diff -0.002 (0 ppm), Formula C12F3"
201.01062	98184
202.0043	350911
203.02434	247216	"Theoretical m/z 203.024481, Mass diff 0 (0.7 ppm), SMILES N=1C=CN(C=1)C=NC2=CC=C(C=C2)Cl, Annotation [C10H8ClN3-2H]+, Rule of HR False"
204.04921	95950	"Theoretical m/z 204.051535, Mass diff 0.002 (0 ppm), Formula C5H10ClF3N3"
204.99011	596954	"Theoretical m/z 204.990057, Mass diff 0 (0.26 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-2H]+, Rule of HR False"
205.99789	8651088	"Theoretical m/z 205.997882, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-H]+, Rule of HR True"
207.00114	926178
207.99492	3009454	"Theoretical m/z 207.995402, Mass diff 0 (0 ppm), Formula C13H3ClN"
208.07294	148460	"Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO"
208.99817	446446
216.00232	240666	"Theoretical m/z 216.002773, Mass diff 0 (0 ppm), Formula C9H5ClF2NO"
217.03963	228926	"Theoretical m/z 217.040122, Mass diff 0 (2.26 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
218.04794	5145313	"Theoretical m/z 218.047947, Mass diff 0 (0.03 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-H]+, Rule of HR True"
219.00574	2043698	"Theoretical m/z 219.005713, Mass diff 0 (0.12 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CC))Cl, Annotation [C9H7ClF3N-2H]+, Rule of HR False"
220.04492	2221995	"Theoretical m/z 220.045306, Mass diff 0 (0 ppm), Formula C8H9ClF2N3"
221.00269	831192
221.08437	829331	"Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2"
222.01096	228639	"Theoretical m/z 222.011052, Mass diff 0 (0 ppm), Formula C14H5ClN"
223.04759	137097	"Theoretical m/z 223.048308, Mass diff 0 (0 ppm), Formula C11H6F3N2"
224.0555	530126	"Theoretical m/z 224.059065, Mass diff 0.003 (0 ppm), Formula C10H11ClN3O"
225.00249	381968	"Theoretical m/z 225.003107, Mass diff 0 (0 ppm), Formula C10H4ClF2N2"
231.06036	134252	"Theoretical m/z 231.062146, Mass diff 0.001 (0 ppm), Formula C14H9F2O"
232.00717	446568	"Theoretical m/z 232.007778, Mass diff 0 (0 ppm), Formula C11H4ClFN3"
234.0041	242479	"Theoretical m/z 234.004584, Mass diff 0 (0 ppm), Formula C8H4ClF3N3"
237.05074	136088	"Theoretical m/z 237.050833, Mass diff 0 (0.39 ppm), SMILES FC(F)(F)C=2C=CC=CC=2(N=CN1C=NC=C1), Annotation [C11H8F3N3-2H]+, Rule of HR False"
240.0385	151488	"Theoretical m/z 240.039158, Mass diff 0 (0 ppm), Formula C12H9ClF2N"
246.02292	101392	"Theoretical m/z 246.023428, Mass diff 0 (0 ppm), Formula C12H6ClFN3"
248.04474	760931	"Theoretical m/z 248.045387, Mass diff 0 (0 ppm), Formula C11H10ClF3N"
250.06033	695362
251.06606	180296
252.01331	736888	"Theoretical m/z 252.013452, Mass diff 0 (0.56 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H8ClF2N3-3H]+, Rule of HR True"
252.05743	150569
254.01024	176969
260.04486	140330	"Theoretical m/z 260.045387, Mass diff 0 (0 ppm), Formula C12H10ClF3N"
266.02899	286687	"Theoretical m/z 266.029107, Mass diff 0 (0.44 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H10ClF2N3-3H]+, Rule of HR True"
272.01953	522439	"Theoretical m/z 272.019672, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H7ClF3N3-H]+, Rule of HR True"
274.01654	167613
278.05539	6647038	"Theoretical m/z 278.055408, Mass diff 0 (0.07 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CCOCCC))Cl, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
279.05866	826844
280.0524	2102942
284.03946	254906	"Theoretical m/z 284.039661, Mass diff 0 (0.71 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H10ClF2N3O-H]+, Rule of HR True"
286.0354	775600	"Theoretical m/z 286.035328, Mass diff 0 (0.25 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3-H]+, Rule of HR True"
287.04315	2451502	"Theoretical m/z 287.043153, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3]+, Rule of HR False"
288.04639	535239
289.04013	763960
290.0434	104138
302.03033	89311	"Theoretical m/z 302.030262, Mass diff 0 (0.23 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H9ClF3N3O-H]+, Rule of HR True"

NAME: Triticonazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2553
PRECURSORMZ: 309.25729
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C17H20ClN3O
INCHIKEY: PPDBOQMNKNNODG-NTEUORMPSA-N
INCHI: 
SMILES: CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 124
67.05417	236158	"Theoretical m/z 67.054229, Mass diff 0 (0.88 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True"
69.0698	126036	"Theoretical m/z 69.069879, Mass diff 0 (1.14 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
70.07765	338013	"Theoretical m/z 70.077704, Mass diff 0 (0.77 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
77.0385	309219	"Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05416	248855	"Theoretical m/z 79.054227, Mass diff 0 (0.84 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True"
81.06982	453375	"Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.03992	1740565	"Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.08543	2980655	"Theoretical m/z 83.085527, Mass diff 0 (1.16 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
84.09328	142023	"Theoretical m/z 84.093352, Mass diff 0 (0.85 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
89.03849	679677	"Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05416	432758	"Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
93.06983	123483	"Theoretical m/z 93.069875, Mass diff 0 (0.48 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-7H]+, Rule of HR True"
95.04906	113252	"Theoretical m/z 95.049141, Mass diff 0 (-0.85 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
95.08544	452461	"Theoretical m/z 95.085525, Mass diff 0 (0.89 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
97.1011	137066	"Theoretical m/z 97.101175, Mass diff 0 (0.77 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-3H]+, Rule of HR True"
99.04395	115126
102.04629	224259	"Theoretical m/z 102.046401, Mass diff 0 (1.08 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False"
103.05412	219676	"Theoretical m/z 103.054226, Mass diff 0 (1.02 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-H]+, Rule of HR True"
105.06979	113809	"Theoretical m/z 105.069876, Mass diff 0 (0.82 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True"
107.0854	110550	"Theoretical m/z 107.085525, Mass diff 0 (1.16 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True"
109.1011	145530	"Theoretical m/z 109.101175, Mass diff 0 (0.68 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True"
111.11671	164443	"Theoretical m/z 111.116825, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-H]+, Rule of HR True"
113.03838	134653	"Theoretical m/z 113.038573, Mass diff 0 (1.71 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-5H]+, Rule of HR True"
114.04633	366684
115.0541	4502036	"Theoretical m/z 115.054223, Mass diff 0 (1.07 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
116.06191	1616278	"Theoretical m/z 116.062048, Mass diff 0 (1.19 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-2H]+, Rule of HR False"
117.06972	221917	"Theoretical m/z 117.069873, Mass diff 0 (1.31 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-H]+, Rule of HR True"
123.08022	121929	"Theoretical m/z 123.080438, Mass diff 0 (1.77 ppm), SMILES OC1C(=C)CCC1(C)(C), Annotation [C8H14O-3H]+, Rule of HR True"
123.11663	180171	"Theoretical m/z 123.116825, Mass diff 0 (1.58 ppm), SMILES C=C1CCC(C)(C)C1C, Annotation [C9H16-H]+, Rule of HR True"
125.01512	1874840	"Theoretical m/z 125.015255, Mass diff 0 (1.08 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
126.06734	370137
127.01214	994760
127.05406	310887	"Theoretical m/z 127.054229, Mass diff 0 (1.33 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-5H]+, Rule of HR True"
128.06187	1560234	"Theoretical m/z 128.062054, Mass diff 0 (1.44 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
129.06969	1406486	"Theoretical m/z 129.069879, Mass diff 0 (1.46 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-3H]+, Rule of HR True"
130.07756	235666
136.00728	119512
138.99432	301481	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
139.054	587656	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
140.06183	123905	"Theoretical m/z 140.059065, Mass diff -0.003 (0 ppm), Formula C3H11ClN3O"
141.06967	1179629	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07759	757457
143.0854	360927	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.05678	110629
149.01515	784498	"Theoretical m/z 149.015252, Mass diff 0 (0.69 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-3H]+, Rule of HR True"
150.02293	409918
151.03078	1612699	"Theoretical m/z 151.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-H]+, Rule of HR True"
152.02014	229441
152.0619	807988	"Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
153.06967	1144466	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07732	292219	"Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O"
155.06018	571027	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
156.09328	110377
157.06465	1537214
158.06804	236949
162.02295	126573
163.03075	503560	"Theoretical m/z 163.030908, Mass diff 0 (0.97 ppm), SMILES C=1C=C(C=CC=1C=CCC)Cl, Annotation [C10H11Cl-3H]+, Rule of HR True"
164.03854	194912
165.02783	272602
165.06975	1503287	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07758	937081	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.08099	131651
167.08536	2250558	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.08876	352672
169.06453	265461	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
170.07237	347761	"Theoretical m/z 170.073652, Mass diff 0.001 (0 ppm), Formula C9H13ClN"
175.03078	803015	"Theoretical m/z 175.030898, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-5H]+, Rule of HR True"
176.03859	184821
177.02777	261483
177.0464	1367494	"Theoretical m/z 177.046548, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-3H]+, Rule of HR True"
178.04974	229000
178.0775	440742	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.02566	1988403	"Theoretical m/z 179.025827, Mass diff 0 (0.93 ppm), SMILES OC(C=CC1=CC=C(C=C1)Cl)C, Annotation [C10H11ClO-3H]+, Rule of HR True"
179.08528	937103	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.02881	118476
180.08874	216504
180.09308	911822	"Theoretical m/z 180.093355, Mass diff 0 (1.53 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-6H]+, Rule of HR False"
181.02268	459606
181.10097	2302111	"Theoretical m/z 181.10118, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
182.10887	7336740	"Theoretical m/z 182.109005, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-4H]+, Rule of HR False"
183.11223	1169311
184.08804	192261	"Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
185.0959	249081	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
187.03075	112496	"Theoretical m/z 187.030904, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1C=C(CC)CC)Cl, Annotation [C12H15Cl-7H]+, Rule of HR True"
189.04636	338863	"Theoretical m/z 189.046554, Mass diff 0 (1.02 ppm), SMILES C=1C=C(C=CC=1C=CCCCC)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True"
191.00084	495535	"Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
191.02553	420605	"Theoretical m/z 191.025817, Mass diff 0 (1.5 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-5H]+, Rule of HR True"
191.10631	226863
192.03339	205470	"Theoretical m/z 192.033642, Mass diff 0 (1.31 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-4H]+, Rule of HR False"
192.98035	119135
193.04973	140443
195.1167	3059716	"Theoretical m/z 195.11682, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2C, Annotation [C15H20-5H]+, Rule of HR True"
196.11993	482277
202.05418	589110
203.05753	127307
204.05127	239095
205.04138	895087	"Theoretical m/z 205.041472, Mass diff 0 (0.45 ppm), SMILES OC(C(=CC1=CC=C(C=C1)Cl)CC)C, Annotation [C12H15ClO-5H]+, Rule of HR True"
205.12234	110788
207.03825	164475
213.12715	641266	"Theoretical m/z 213.127389, Mass diff 0 (1.12 ppm), SMILES OC2(C(=CC1=CC=CC=C1)CCC2(C)(C))(C), Annotation [C15H20O-3H]+, Rule of HR True"
215.06197	1469584	"Theoretical m/z 215.062209, Mass diff 0 (1.11 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)C2C)Cl, Annotation [C14H17Cl-5H]+, Rule of HR True"
216.06534	181036
217.07773	8689338	"Theoretical m/z 217.077859, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)(C)C2)Cl, Annotation [C14H17Cl-3H]+, Rule of HR True"
218.08102	1278002
219.07472	3153675
220.06484	1628396	"Theoretical m/z 220.064948, Mass diff 0 (0.49 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C), Annotation [C13H15ClO-2H]+, Rule of HR False"
220.07791	359166
221.08426	524382	"Theoretical m/z 221.084003, Mass diff 0 (1.16 ppm), SMILES N=CNCCC(=CC1=CC=C(C=C1)Cl)C, Annotation [C12H15ClN2-H]+, Rule of HR True"
222.06189	426198
230.08559	498004
232.08276	151124
233.0725	399473	"Theoretical m/z 233.072763, Mass diff 0 (1.13 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C))(C), Annotation [C14H17ClO-3H]+, Rule of HR True"
235.0882	10954529	"Theoretical m/z 235.088413, Mass diff 0 (0.91 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C), Annotation [C14H17ClO-H]+, Rule of HR True"
236.09151	1553952
237.08518	3468018
238.08853	484982
247.08818	115346	"Theoretical m/z 247.087083, Mass diff 0.001 (4.44 ppm), SMILES N=1C=NN(C=1)CCC(=CC2=CC=C(C=C2)Cl)C, Annotation [C13H14ClN3]+, Rule of HR False"
248.09615	261124	"Theoretical m/z 248.096243, Mass diff 0 (0.38 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C))(C), Annotation [C15H19ClO-2H]+, Rule of HR False"
282.05023	139475
284.09445	319407	"Theoretical m/z 284.094903, Mass diff 0 (1.6 ppm), SMILES N=1C=NN(C=1)CC3C(=CC2=CC=C(C=C2)Cl)CCC3(C), Annotation [C16H18ClN3-3H]+, Rule of HR True"
299.1182	2477713
300.1214	443311
301.11523	817755	"Theoretical m/z 301.110766, Mass diff -0.005 (0 ppm), Formula C17H18ClN2O"
302.11835	110075

NAME: Ipconazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2595
PRECURSORMZ: 333.15979
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H24ClN3O
INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 138
67.05418	586560	"Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True"
69.06982	634401	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
70.03994	3400668	"Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
71.08547	326996	"Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
77.03851	661226	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05418	929381	"Theoretical m/z 79.054227, Mass diff 0 (0.59 ppm), SMILES CCCC(C)C, Annotation [C6H14-7H]+, Rule of HR True"
81.06985	722679	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.03994	4977468	"Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
83.04774	6095776
84.09331	451709	"Theoretical m/z 84.093352, Mass diff 0 (0.5 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False"
85.06471	779045	"Theoretical m/z 85.06479, Mass diff 0 (0.94 ppm), SMILES OCCC(C)C, Annotation [C5H12O-3H]+, Rule of HR True"
85.10113	1047610	"Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True"
89.03852	2506335	"Theoretical m/z 89.038575, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
90.04637	517892	"Theoretical m/z 90.046401, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
91.05419	1267572	"Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
93.06986	1467767	"Theoretical m/z 93.069875, Mass diff 0 (0.16 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16-7H]+, Rule of HR True"
95.08546	1628373	"Theoretical m/z 95.085525, Mass diff 0 (0.68 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
96.09327	279496	"Theoretical m/z 96.09335, Mass diff 0 (0.83 ppm), SMILES CCCCC(C)C, Annotation [C7H16-4H]+, Rule of HR False"
97.06477	504945	"Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
97.10115	882880	"Theoretical m/z 97.101175, Mass diff 0 (0.25 ppm), SMILES CCCCC(C)C, Annotation [C7H16-3H]+, Rule of HR True"
98.03618	440691
98.07253	404021	"Theoretical m/z 98.072617, Mass diff 0 (-0.88 ppm), SMILES C[O+]\C=C(/C)C=C, Annotation [C6H10O-H]+, Rule of HR True"
98.99951	542819	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
100.99662	280314
102.04636	259443	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05415	653577	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
105.06985	328234	"Theoretical m/z 105.069873, Mass diff 0 (0.22 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
107.08548	309623	"Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-5H]+, Rule of HR True"
110.07107	251299	"Theoretical m/z 110.07127, Mass diff 0 (1.81 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True"
110.10894	266568
111.08038	570607	"Theoretical m/z 111.080443, Mass diff 0 (0.57 ppm), SMILES OCC(CC)C(C)C, Annotation [C7H16O-5H]+, Rule of HR True"
111.11677	715505	"Theoretical m/z 111.116825, Mass diff 0 (0.49 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-H]+, Rule of HR True"
112.00737	207590
113.13235	210904	"Theoretical m/z 113.132475, Mass diff 0 (1.1 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16+H]+, Rule of HR True"
115.05416	2786656	"Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
116.06196	1154411	"Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
117.06978	1400644	"Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
121.1011	1930825	"Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-5H]+, Rule of HR True"
123.11671	253976	"Theoretical m/z 123.11683, Mass diff 0 (0.98 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-3H]+, Rule of HR True"
125.01517	18560266	"Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
125.13239	999734	"Theoretical m/z 125.13248, Mass diff 0 (0.72 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-H]+, Rule of HR True"
126.01849	1498743
127.01219	5888634
127.05396	229670	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.01556	427626
128.0619	1479746	"Theoretical m/z 128.062044, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
129.06972	7682746	"Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True"
130.07318	1112289
131.08542	355540	"Theoretical m/z 131.085519, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True"
138.02298	569649
138.06609	2452478	"Theoretical m/z 138.066186, Mass diff 0 (0.7 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True"
139.03081	2927696	"Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
139.11159	1130454	"Theoretical m/z 139.111749, Mass diff 0 (1.14 ppm), SMILES OC1(C)(CCCC1(C(C)C)), Annotation [C9H18O-3H]+, Rule of HR True"
140.01984	339089
141.02779	636179
141.06972	1969590	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07767	463761
143.08543	214696	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.0569	264527	"Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
145.06468	2574126
146.07243	294322
147.08031	436884
149.01517	243376	"Theoretical m/z 149.015258, Mass diff 0 (0.59 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True"
149.09598	254526
151.03082	1185411	"Theoretical m/z 151.030908, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
152.03864	380711
152.08171	2056397	"Theoretical m/z 152.081842, Mass diff 0 (0.87 ppm), SMILES OC(CN1N=CN=C1)CCC, Annotation [C7H13N3O-3H]+, Rule of HR True"
153.0464	1687281	"Theoretical m/z 153.046558, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
154.0775	342372
155.08537	713588	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
159.0804	384984
163.03076	1023709	"Theoretical m/z 163.030898, Mass diff 0 (0.85 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
164.03857	1736510
165.04654	1168167	"Theoretical m/z 165.046548, Mass diff 0 (0.05 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True"
165.06982	1429658	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.03569	940576
166.09738	432258	"Theoretical m/z 166.097482, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CC(C)C, Annotation [C8H15N3O-3H]+, Rule of HR True"
167.04341	313607
167.06212	806068	"Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True"
167.08543	2096462	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.09318	863032	"Theoretical m/z 168.090365, Mass diff -0.003 (0 ppm), Formula C5H15ClN3O"
169.10109	645634	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
175.03082	701913	"Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True"
176.03854	291916
177.02783	213841
177.04648	2086446	"Theoretical m/z 177.046554, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True"
178.04973	441307
179.02571	2010972	"Theoretical m/z 179.025817, Mass diff 0 (0.6 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True"
179.04346	754427
180.03343	768767	"Theoretical m/z 180.033642, Mass diff 0 (1.18 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False"
180.11305	1433866	"Theoretical m/z 180.113138, Mass diff 0 (0.49 ppm), SMILES OC(C)(CN1N=CN=C1)CC(C)C, Annotation [C9H17N3O-3H]+, Rule of HR True"
181.02275	748239
181.10089	418932	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
182.04927	446289	"Theoretical m/z 182.049292, Mass diff 0 (0.12 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-2H]+, Rule of HR False"
189.0464	438982	"Theoretical m/z 189.046554, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True"
190.13371	1020129	"Theoretical m/z 190.133874, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C(C)C), Annotation [C11H19N3-3H]+, Rule of HR True"
191.06201	492762	"Theoretical m/z 191.062204, Mass diff 0 (1.01 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-3H]+, Rule of HR True"
192.03201	235351
193.04082	447275	"Theoretical m/z 193.041472, Mass diff 0.001 (3.38 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True"
195.05707	857606	"Theoretical m/z 195.057123, Mass diff 0 (0.27 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-3H]+, Rule of HR True"
197.05414	187827
203.06204	1567899	"Theoretical m/z 203.062209, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2(C))Cl, Annotation [C13H17Cl-5H]+, Rule of HR True"
204.07002	615694
205.05917	694595
206.06726	264417
207.05704	453614	"Theoretical m/z 207.057123, Mass diff 0 (0.4 ppm), SMILES OC2CCCC2(CC1=CC=C(C=C1)Cl), Annotation [C12H15ClO-3H]+, Rule of HR True"
208.07283	241663
208.14427	296716	"Theoretical m/z 208.144443, Mass diff 0 (0.83 ppm), SMILES OC2(CN1N=CN=C1)(CCCC2(C(C)C)), Annotation [C11H19N3O-H]+, Rule of HR True"
211.14803	699157	"Theoretical m/z 211.148132, Mass diff 0 (-0.48 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
221.07266	1024262	"Theoretical m/z 221.072763, Mass diff 0 (0.47 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-3H]+, Rule of HR True"
222.08084	302324	"Theoretical m/z 222.080588, Mass diff 0 (1.14 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-2H]+, Rule of HR False"
223.06973	476220
223.12462	240324	"Theoretical m/z 223.124805, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CCCCCC(C)C)Cl, Annotation [C14H21Cl-H]+, Rule of HR True"
229.15862	656532	"Theoretical m/z 229.158685, Mass diff 0 (0.28 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C(C)C)), Annotation [C16H24O-3H]+, Rule of HR True"
231.09344	683317	"Theoretical m/z 231.093505, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1CC2CCC(CC)C2(C))Cl, Annotation [C15H21Cl-5H]+, Rule of HR True"
233.10908	877548	"Theoretical m/z 233.109155, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C2)C(C)C)Cl, Annotation [C15H21Cl-3H]+, Rule of HR True"
235.10588	223880
246.11681	737316
248.05836	782792	"Theoretical m/z 248.058511, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True"
248.11368	220005
249.1039	3299884	"Theoretical m/z 249.104074, Mass diff 0 (0.7 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(CC)), Annotation [C15H21ClO-3H]+, Rule of HR True"
250.05548	259300
250.10683	494138
251.10088	1623564
252.10431	199882
253.11633	191677
262.074	712107	"Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(C)(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True"
264.07089	229266
264.12738	1390572	"Theoretical m/z 264.126203, Mass diff 0.001 (4.45 ppm), SMILES N=1C=NN(C=1)CCC(CC2=CC=C(C=C2)Cl)CC, Annotation [C14H18ClN3+H]+, Rule of HR True"
265.13052	243719
266.12424	446048	"Theoretical m/z 266.129337, Mass diff 0.005 (0 ppm), Formula C16H16N3O"
272.09467	1342335	"Theoretical m/z 272.094903, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC3CCCC3(CC2=CC=C(C=C2)Cl), Annotation [C15H18ClN3-3H]+, Rule of HR True"
273.09802	208088
274.09177	398722
315.14929	843286
317.14648	279230	"Theoretical m/z 317.142066, Mass diff -0.005 (0 ppm), Formula C18H22ClN2O"
318.13675	472244	"Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(CC)), Annotation [C17H22ClN3O-H]+, Rule of HR True"
333.15979	441118	"Theoretical m/z 333.160249, Mass diff 0 (1.38 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C(C)C)), Annotation [C18H24ClN3O]+, Rule of HR False"

NAME: Fuberidazole
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1921.2
PRECURSORMZ: 184.0631
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C11H8N2O
INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
INCHI: 
SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 18
75.02293	366866	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
77.03854	582142	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
78.0464	672001	"Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6]+, Rule of HR False"
90.03384	993572	"Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True"
91.05421	401085	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.03124	877233
102.04637	803146	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
103.04161	1202454	"Theoretical m/z 103.041647, Mass diff 0 (0.36 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-2H]+, Rule of HR False"
104.06198	371228	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
128.04941	1735678	"Theoretical m/z 128.049478, Mass diff 0 (0.53 ppm), SMILES N(=CC=C)C1=CC=CC=C1, Annotation [C9H9N-3H]+, Rule of HR True"
129.04462	4268916	"Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True"
130.03987	1771538	"Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O"
155.06026	9084013	"Theoretical m/z 155.060373, Mass diff 0 (0.73 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-3H]+, Rule of HR True"
156.06798	8949166	"Theoretical m/z 156.068198, Mass diff 0 (1.4 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-2H]+, Rule of HR False"
157.07146	861910
183.05537	5751322	"Theoretical m/z 183.055838, Mass diff 0 (0 ppm), Formula C11H7N2O"
184.06306	33889968	"Theoretical m/z 184.063111, Mass diff 0 (0.28 ppm), SMILES N=1C3=CC=CC=C3(NC=1C=2OC=CC=2), Annotation [C11H8N2O]+, Rule of HR False"
185.0663	4265171


NAME: Fenpropimorph_isomer1
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1911.8
PRECURSORMZ: 303.25565
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H33NO
INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
INCHI: 
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 10
86.05997	179818	"Theoretical m/z 86.060037, Mass diff 0 (0.78 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True"
91.05418	208328	"Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
110.09638	444312	"Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True"
126.06744	159501
126.09129	184545	"Theoretical m/z 126.091338, Mass diff 0 (0.38 ppm), SMILES OC(C)CN(C)CCC, Annotation [C7H17NO-5H]+, Rule of HR True"
128.10686	11155056	"Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True"
129.06969	977330	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
131.0854	192796	"Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
147.08029	188461	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
303.25565	138525	"Theoretical m/z 303.255677, Mass diff 0 (0.09 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False"

NAME: Fenpropimorph_isomer2
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1954.8
PRECURSORMZ: 303.25555
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H33NO
INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
INCHI: 
SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 14
70.0651	20307440	"Theoretical m/z 70.065126, Mass diff 0 (0.37 ppm), SMILES N(C)CCC, Annotation [C4H11N-3H]+, Rule of HR True"
84.08075	9429270	"Theoretical m/z 84.080772, Mass diff 0 (-0.27 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
86.05998	14735932	"Theoretical m/z 86.060037, Mass diff 0 (0.66 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True"
91.05418	16775366	"Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
105.06986	5865755	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
110.09638	68981208	"Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True"
115.05417	11662899	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06978	26159858	"Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
128.10686	552684096	"Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True"
129.11005	49092144
131.08536	12380929	"Theoretical m/z 131.085519, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
145.10107	15727732	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
173.13243	14628819	"Theoretical m/z 173.13247, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1CCC)C(C)(C)C, Annotation [C13H20-3H]+, Rule of HR True"
303.25555	8990729	"Theoretical m/z 303.255677, Mass diff 0 (0.42 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False"

NAME: Spirodiclofen
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2708.9
PRECURSORMZ: 355.0697
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H24Cl2O4
INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
INCHI: 
SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 112
67.05418	793767	"Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
69.06983	1078922	"Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
70.07768	577399	"Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
71.08548	56536816	"Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
72.08881	3225862
72.98389	648038	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
73.04674	722811
77.03853	584677	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05418	2076981	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
81.06986	5217548	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
85.10114	623731	"Theoretical m/z 85.101179, Mass diff 0 (0.46 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True"
86.01503	894576	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
87.0229	3033692	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
96.98394	1989493	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
98.98093	1039683
99.08037	2470348	"Theoretical m/z 99.080444, Mass diff 0 (-0.75 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
106.94493	1625718	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
108.94199	1335406
109.06474	12611894	"Theoretical m/z 109.064788, Mass diff 0 (0.44 ppm), SMILES OCC1CCCCC1, Annotation [C7H14O-5H]+, Rule of HR True"
110.10894	821321
115.05412	586960	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
120.9839	744950	"Theoretical m/z 120.983954, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-5H]+, Rule of HR True"
121.99167	2286094
122.99945	4078054	"Theoretical m/z 122.999605, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
123.98871	1046432
124.99653	1479155
139.05414	930959	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
149.01517	590093	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
150.02309	618264
151.01216	588830
152.06189	1180781
153.05449	1727292	"Theoretical m/z 153.054626, Mass diff 0 (0.89 ppm), SMILES O=COCC1(O)(CCCCC1), Annotation [C8H14O3-5H]+, Rule of HR True"
156.96056	38544056	"Theoretical m/z 156.960626, Mass diff 0 (0.42 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-3H]+, Rule of HR True"
157.96393	3953012
158.95756	26516482
159.96098	2873824
160.95456	5088790
162.02293	969978
165.00996	637221	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
165.06976	901499	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
172.95544	2434012	"Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
172.96677	598756	"Theoretical m/z 172.964161, Mass diff -0.003 (0 ppm), Formula C6H2ClO4"
174.95253	1385214
178.07748	593661	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.0854	772918	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
181.00473	651363	"Theoretical m/z 181.005632, Mass diff 0 (0 ppm), Formula C9H6ClO2"
182.97621	1311860	"Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2"
184.95549	16351876	"Theoretical m/z 184.955545, Mass diff 0 (0.3 ppm), SMILES O=CCC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2O-3H]+, Rule of HR True"
185.96332	3179122
186.9525	9855636
187.9604	1871133
188.94949	1605572
193.00499	739290	"Theoretical m/z 193.005632, Mass diff 0 (0 ppm), Formula C10H6ClO2"
194.98427	7513598	"Theoretical m/z 194.984897, Mass diff 0 (0 ppm), Formula C9H4ClO3"
195.98772	689211
196.98112	2681645	"Theoretical m/z 196.979417, Mass diff -0.002 (0 ppm), Formula C12H2ClO"
198.9888	630566
203.0622	1237348	"Theoretical m/z 203.062753, Mass diff 0 (0 ppm), Formula C13H12Cl"
205.00513	772854	"Theoretical m/z 205.005632, Mass diff 0 (0 ppm), Formula C11H6ClO2"
208.99983	1149129	"Theoretical m/z 209.000547, Mass diff 0 (0 ppm), Formula C10H6ClO3"
212.95032	9069948	"Theoretical m/z 212.950464, Mass diff 0 (0.67 ppm), SMILES O=COC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O2-3H]+, Rule of HR True"
213.95361	827368
214.94734	5844187	"Theoretical m/z 214.94553, Mass diff -0.002 (0 ppm), Formula C12HCl2"
215.0622	717804	"Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl"
216.94455	1200477
220.99991	2527743	"Theoretical m/z 221.000547, Mass diff 0 (0 ppm), Formula C11H6ClO3"
222.99702	1010379	"Theoretical m/z 222.995067, Mass diff -0.003 (0 ppm), Formula C14H4ClO"
229.95314	5882692
230.96129	2929632	"Theoretical m/z 230.961033, Mass diff 0 (1.11 ppm), SMILES O=C(O)C(=CO)C=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O3-H]+, Rule of HR True"
231.05702	3383059	"Theoretical m/z 231.057668, Mass diff 0 (0 ppm), Formula C14H12ClO"
231.95016	4055450
232.95822	1879972	"Theoretical m/z 232.956095, Mass diff -0.003 (0 ppm), Formula C12H3Cl2O"
233.07263	2744165	"Theoretical m/z 233.073318, Mass diff 0 (0 ppm), Formula C14H14ClO"
233.9471	620373
240.98149	2823639	"Theoretical m/z 240.981769, Mass diff 0 (1.16 ppm), SMILES O=C1OC(C=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O2-H]+, Rule of HR True"
241.04132	1149427	"Theoretical m/z 241.042018, Mass diff 0 (0 ppm), Formula C15H10ClO"
242.97868	2126894	"Theoretical m/z 242.976831, Mass diff -0.002 (0 ppm), Formula C14H5Cl2"
243.0683	1057429	"Theoretical m/z 243.065734, Mass diff -0.003 (0 ppm), Formula C14H11O4"
249.02307	779724	"Theoretical m/z 249.023238, Mass diff 0 (0.68 ppm), SMILES C1=CC(=CC(=C1C=CC2CCCCC2)Cl)Cl, Annotation [C14H16Cl2-5H]+, Rule of HR True"
249.06749	7548206	"Theoretical m/z 249.067682, Mass diff 0 (0.77 ppm), SMILES O=C(OC=CC=1C=CC=CC=1Cl)C(C)(C)CC, Annotation [C14H17ClO2-3H]+, Rule of HR True"
250.07083	1063661
251.02005	574268	"Theoretical m/z 251.024175, Mass diff 0.004 (0 ppm), Formula C10H13Cl2O3"
251.06451	2669247	"Theoretical m/z 251.062753, Mass diff -0.002 (0 ppm), Formula C17H12Cl"
252.00992	659834
255.96852	767131
256.97665	2332021	"Theoretical m/z 256.976673, Mass diff 0 (0.09 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O3-H]+, Rule of HR True"
257.96573	698754
258.04419	1555019
258.97388	1387856	"Theoretical m/z 258.971745, Mass diff -0.003 (0 ppm), Formula C14H5Cl2O"
259.05191	44058220	"Theoretical m/z 259.052026, Mass diff 0 (0.45 ppm), SMILES O=C1OC3(C=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO2-3H]+, Rule of HR True"
260.05512	7488649
261.04892	13633221
262.05216	2177265
266.02585	824214
267.03388	982686	"Theoretical m/z 267.033807, Mass diff 0 (0.27 ppm), SMILES OC(=CC=1C=CC(=CC=1Cl)Cl)C2CCCCC2, Annotation [C14H16Cl2O-3H]+, Rule of HR True"
270.99219	759541	"Theoretical m/z 270.992328, Mass diff 0 (0.51 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)(C)C, Annotation [C12H10Cl2O3-H]+, Rule of HR True"
277.06253	24436246	"Theoretical m/z 277.06261, Mass diff 0 (0.29 ppm), SMILES O=C1OC3(C(O)=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO3-H]+, Rule of HR True"
278.0658	4134138
279.05954	7898326	"Theoretical m/z 279.057668, Mass diff -0.002 (0 ppm), Formula C18H12ClO"
280.06287	1256777
284.03659	771925
294.02063	16094732
295.02481	3910232
296.01785	10630813
297.008	5716267	"Theoretical m/z 297.007989, Mass diff 0 (0.04 ppm), SMILES O=CC(=COC(=O)C(C)CC)C=1C=CC(=CC=1Cl)Cl, Annotation [C14H14Cl2O3-3H]+, Rule of HR True"
298.01511	1753246
299.00485	2460292	"Theoretical m/z 299.003045, Mass diff -0.002 (0 ppm), Formula C17H9Cl2O"
312.03119	28511522
313.03818	4834795
314.02814	18075084
315.03473	2876409
316.02545	3211035

NAME: Spiromesifen
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2456.3
PRECURSORMZ: 370.2135
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C23H30O4
INCHIKEY: GOLXNESZZPUPJE-UHFFFAOYSA-N
INCHI: 
SMILES: CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 90
67.05415	3175431	"Theoretical m/z 67.054223, Mass diff 0 (1.09 ppm), SMILES C1CCCC1, Annotation [C5H10-3H]+, Rule of HR True"
71.08546	10402680	"Theoretical m/z 71.085529, Mass diff 0 (0.97 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
77.03849	1721251	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
83.08543	2027139	"Theoretical m/z 83.085529, Mass diff 0 (1.19 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
91.05416	16935472	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.04903	6679960	"Theoretical m/z 95.049141, Mass diff 0 (-1.17 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
99.08034	8274780	"Theoretical m/z 99.080444, Mass diff 0 (-1.05 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
103.05415	1578023	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
105.06977	1526270	"Theoretical m/z 105.069873, Mass diff 0 (0.98 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
115.05413	20123018	"Theoretical m/z 115.054229, Mass diff 0 (0.86 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-5H]+, Rule of HR True"
116.06194	11668802	"Theoretical m/z 116.062054, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-4H]+, Rule of HR False"
117.06976	4168136	"Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.08542	2745308	"Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C1=C(C=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
127.05405	1711000	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
128.06189	11350620	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.0697	10933793	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07759	4526740
131.0854	12743778	"Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
132.09314	3010624	"Theoretical m/z 132.093344, Mass diff 0 (1.55 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-2H]+, Rule of HR False"
141.06972	5024998	"Theoretical m/z 141.069869, Mass diff 0 (1.06 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-5H]+, Rule of HR True"
142.07761	3827966
143.08542	2925609	"Theoretical m/z 143.085519, Mass diff 0 (0.69 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
144.09323	3317437	"Theoretical m/z 144.093344, Mass diff 0 (0.79 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-2H]+, Rule of HR False"
145.06467	3400779	"Theoretical m/z 145.064798, Mass diff 0 (0.88 ppm), SMILES O=CCC1=C(C=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
152.06189	2354152
153.06967	3298232	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07744	1529168
155.0853	5865959	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.0932	2631832
157.10107	4453549	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
158.07253	4507125
159.08028	8640870	"Theoretical m/z 159.080438, Mass diff 0 (0.99 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-3H]+, Rule of HR True"
160.08809	5180084
161.09592	1506787	"Theoretical m/z 161.096088, Mass diff 0 (1.04 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-H]+, Rule of HR True"
165.06975	3997219	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07758	1776239	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.0854	3987655	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.09316	1514487
169.10103	6590463	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.07246	7081722
171.08025	2588819	"Theoretical m/z 171.080438, Mass diff 0 (1.1 ppm), SMILES O=CC(=C)C1=C(C=C(C=C1C)C)C, Annotation [C12H14O-3H]+, Rule of HR True"
178.0775	1949188	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08528	2769332	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
181.10097	2305548	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
182.10893	3962598
183.11668	7325449	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
184.08807	2534218
185.09599	8064514	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
186.06738	17220584
187.07513	9154091	"Theoretical m/z 187.075357, Mass diff 0 (1.21 ppm), SMILES O=COC=CC1=C(C=C(C=C1C)C)C, Annotation [C12H14O2-3H]+, Rule of HR True"
188.08292	4233670
192.09303	1904970
193.10106	6213482	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
194.10886	2035632
195.11668	6948106	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
196.11995	1595436
197.09596	1929622	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
197.13232	5787302	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
198.14017	5509288
199.14793	3398347	"Theoretical m/z 199.148676, Mass diff 0 (0 ppm), Formula C15H19"
207.11671	1954001	"Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
208.12457	18381930
209.13242	30892888	"Theoretical m/z 209.132476, Mass diff 0 (0.27 ppm), SMILES C(=CC1CCCC1)C2=C(C=C(C=C2C)C)C, Annotation [C16H22-5H]+, Rule of HR True"
210.14017	12362465
211.11157	7293429	"Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
212.08301	12313432	"Theoretical m/z 212.083187, Mass diff 0 (0.84 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-4H]+, Rule of HR False"
213.09078	8145667	"Theoretical m/z 213.091012, Mass diff 0 (1.09 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-3H]+, Rule of HR True"
221.09599	3977114	"Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
225.09082	5378136	"Theoretical m/z 225.091003, Mass diff 0 (0.81 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)(C)C, Annotation [C15H18O2-5H]+, Rule of HR True"
226.13502	33648808
227.14288	8730699
231.10144	22586628	"Theoretical m/z 231.101566, Mass diff 0 (0.55 ppm), SMILES O=CC(=COC(=O)C)C1=C(C=C(C=C1C)C)C, Annotation [C14H16O3-H]+, Rule of HR True"
232.10477	3282188
236.11935	17187076
237.1272	5369130
239.1064	9499207	"Theoretical m/z 239.106658, Mass diff 0 (1.08 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O2-5H]+, Rule of HR True"
240.10962	1498443
244.14571	5107092
253.12219	2480653	"Theoretical m/z 253.122314, Mass diff 0 (0.49 ppm), SMILES O=COC(=CC1=C(C=C(C=C1C)C)C)C2CCCC2, Annotation [C17H22O2-5H]+, Rule of HR True"
254.12984	147919168
255.13251	23493706
256.1351	2330954
257.11691	2918090	"Theoretical m/z 257.117212, Mass diff 0 (1.17 ppm), SMILES O=C1OC(C(O)=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O3-3H]+, Rule of HR True"
271.13251	1916258	"Theoretical m/z 271.132862, Mass diff 0 (1.3 ppm), SMILES O=C1OC3(C(O)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C17H20O3-H]+, Rule of HR True"
272.14035	132784976
273.14786	31357560
274.15247	4682224
296.14047	5468397
352.203	3697482
370.2135	3727782	"Theoretical m/z 370.213868, Mass diff 0 (0.99 ppm), SMILES O=C1OC3(C(OC(=O)CC(C)(C)C)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C23H30O4]+, Rule of HR False"

NAME: Spirotetramat
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2767.8
PRECURSORMZ: 373.18823
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H27NO5
INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
INCHI: 
SMILES: CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 158
73.04674	419679
77.03853	488761	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
78.04638	157046	"Theoretical m/z 78.046404, Mass diff 0 (0.3 ppm), SMILES C1CCCCC1, Annotation [C6H12-6H]+, Rule of HR False"
79.0542	542839	"Theoretical m/z 79.054229, Mass diff 0 (0.36 ppm), SMILES C1CCCCC1, Annotation [C6H12-5H]+, Rule of HR True"
80.062	266705	"Theoretical m/z 80.062054, Mass diff 0 (0.67 ppm), SMILES C1CCCCC1, Annotation [C6H12-4H]+, Rule of HR False"
89.03854	320649	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05421	2121538	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
92.06202	163409	"Theoretical m/z 92.062051, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
94.07769	468607	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
96.09329	1322750	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
99.11678	127279	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
102.04637	343944	"Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-4H]+, Rule of HR False"
103.05421	442183	"Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
105.06986	134875	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
106.0776	129459	"Theoretical m/z 106.077698, Mass diff 0 (0.93 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10]+, Rule of HR False"
111.08041	439146	"Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES O(C)C1CCCCC1, Annotation [C7H14O-3H]+, Rule of HR True"
111.11678	471357	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
115.05417	6630081	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06196	1568312	"Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-4H]+, Rule of HR False"
117.06979	5320544	"Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
118.07761	1694037
119.08546	671013	"Theoretical m/z 119.085529, Mass diff 0 (0.58 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
120.09328	156505
122.10891	271239
127.05402	261296	"Theoretical m/z 127.054229, Mass diff 0 (1.64 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-5H]+, Rule of HR True"
128.06192	1996886	"Theoretical m/z 128.062054, Mass diff 0 (1.05 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-4H]+, Rule of HR False"
128.10692	572008	"Theoretical m/z 128.106983, Mass diff 0 (0.49 ppm), SMILES O(C)C1CCC(N)CC1, Annotation [C7H15NO-H]+, Rule of HR True"
129.06973	1063072	"Theoretical m/z 129.069879, Mass diff 0 (1.15 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-3H]+, Rule of HR True"
130.07761	495700
131.08545	1517879	"Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-H]+, Rule of HR True"
132.08881	361546
134.10892	110530	"Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
139.05405	112824	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.06973	628759	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07764	490025
143.08543	1401568	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.08075	945259
145.06468	2625938	"Theoretical m/z 145.064798, Mass diff 0 (0.81 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
146.07248	2393155	"Theoretical m/z 146.072623, Mass diff 0 (0.98 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-2H]+, Rule of HR False"
147.08037	413275	"Theoretical m/z 147.080448, Mass diff 0 (0.53 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-H]+, Rule of HR True"
147.11673	455891	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
152.06187	270475
153.06967	537101	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07761	315187
155.08542	1076571	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.05662	841178
157.10123	701427	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
158.09634	580466
159.08037	990971	"Theoretical m/z 159.080448, Mass diff 0 (0.49 ppm), SMILES O=CC(=C)C=1C=C(C=CC=1C)C, Annotation [C11H12O-H]+, Rule of HR True"
160.07573	209870	"Theoretical m/z 160.075693, Mass diff 0 (0.23 ppm), SMILES O=C(N)CC=1C=C(C=CC=1C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
165.06976	600233	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07764	282917	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.08537	514310	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.0806	303789
169.10106	479467	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.09624	555769
171.08028	1517056	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
172.05176	1242323
172.08815	876870
173.05971	1191106	"Theoretical m/z 173.059701, Mass diff 0 (0.05 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
173.13229	346872	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
174.10391	910681
175.07535	139017	"Theoretical m/z 175.075351, Mass diff 0 (0.01 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-H]+, Rule of HR True"
177.16368	233485	"Theoretical m/z 177.164326, Mass diff 0 (0 ppm), Formula C13H21"
178.07765	295164	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
179.08542	421821	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
180.09328	497226
181.10103	283412	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
182.10895	406235
183.08043	558768	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
184.08806	359278
185.09596	379952	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
186.09111	430502	"Theoretical m/z 186.091343, Mass diff 0 (1.25 ppm), SMILES O=C1NCC=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO-H]+, Rule of HR True"
187.09892	162270
187.14798	183957	"Theoretical m/z 187.148676, Mass diff 0 (0 ppm), Formula C14H19"
191.08524	132095	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
191.17931	144081	"Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23"
192.09314	283467
193.10104	212200	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
194.09656	347199	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
195.11685	678645	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
196.07579	423849	"Theoretical m/z 196.075683, Mass diff 0 (0.55 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-5H]+, Rule of HR True"
197.08342	440174
197.13214	888276	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
198.09129	2199988	"Theoretical m/z 198.091333, Mass diff 0 (0.22 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-3H]+, Rule of HR True"
199.09457	405860
200.0706	1396615	"Theoretical m/z 200.070611, Mass diff 0 (0.06 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2-3H]+, Rule of HR True"
201.07831	179192
203.09396	284650	"Theoretical m/z 203.094086, Mass diff 0 (0.62 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2]+, Rule of HR False"
205.10115	174329	"Theoretical m/z 205.101725, Mass diff 0 (0 ppm), Formula C16H13"
207.11682	581051	"Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
208.07297	213793	"Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO"
209.09608	137784	"Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
209.13245	837217	"Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
210.09126	497577	"Theoretical m/z 210.091338, Mass diff 0 (0.37 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-5H]+, Rule of HR True"
211.09911	3955962	"Theoretical m/z 211.099163, Mass diff 0 (0.25 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-4H]+, Rule of HR False"
212.10693	2361240	"Theoretical m/z 212.106988, Mass diff 0 (0.27 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-3H]+, Rule of HR True"
213.09084	441211
214.08612	9047846	"Theoretical m/z 214.086252, Mass diff 0 (0.61 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-3H]+, Rule of HR True"
215.08949	1820005
216.1019	5444286	"Theoretical m/z 216.101902, Mass diff 0 (0.01 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
217.10535	768753
222.12747	315183	"Theoretical m/z 222.125594, Mass diff -0.002 (0 ppm), Formula C13H18O3"
223.11153	326853	"Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O"
224.10692	687946	"Theoretical m/z 224.106994, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-5H]+, Rule of HR True"
225.12721	347500	"Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
226.12257	1220713	"Theoretical m/z 226.122644, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-3H]+, Rule of HR True"
227.09387	307940	"Theoretical m/z 227.094082, Mass diff 0 (0.93 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-4H]+, Rule of HR False"
228.10187	1044148	"Theoretical m/z 228.101907, Mass diff 0 (0.16 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-3H]+, Rule of HR True"
229.10986	859521	"Theoretical m/z 229.109732, Mass diff 0 (0.56 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-2H]+, Rule of HR False"
230.11803	196658	"Theoretical m/z 230.117557, Mass diff 0 (2.05 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-H]+, Rule of HR True"
235.11163	1824266	"Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"
236.11472	450961
238.12224	140535	"Theoretical m/z 238.122634, Mass diff 0 (1.65 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-5H]+, Rule of HR True"
239.13011	232450	"Theoretical m/z 239.130459, Mass diff 0 (1.46 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-4H]+, Rule of HR False"
240.1382	1447454	"Theoretical m/z 240.138284, Mass diff 0 (0.35 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-3H]+, Rule of HR True"
241.12224	302456	"Theoretical m/z 241.122855, Mass diff 0 (0 ppm), Formula C16H17O2"
242.11722	1567674	"Theoretical m/z 242.117563, Mass diff 0 (1.42 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-3H]+, Rule of HR True"
243.12044	212490
244.13319	2081890	"Theoretical m/z 244.133213, Mass diff 0 (0.09 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
245.13683	351862
250.12264	509348	"Theoretical m/z 250.123189, Mass diff 0 (0 ppm), Formula C17H16NO"
251.13066	803099	"Theoretical m/z 251.130459, Mass diff 0 (0.8 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-4H]+, Rule of HR False"
252.13828	1372876	"Theoretical m/z 252.138284, Mass diff 0 (0.02 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-3H]+, Rule of HR True"
253.14143	258104
254.11742	1437857	"Theoretical m/z 254.117553, Mass diff 0 (0.52 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-5H]+, Rule of HR True"
255.12068	201760
256.13248	172323	"Theoretical m/z 256.133203, Mass diff 0.001 (2.82 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-3H]+, Rule of HR True"
257.14099	510344
266.11697	233410	"Theoretical m/z 266.118104, Mass diff 0.001 (0 ppm), Formula C17H16NO2"
267.13782	155156	"Theoretical m/z 267.137969, Mass diff 0 (0.56 ppm), SMILES O=CC(=CC1CCC(OC)CC1)C=2C=C(C=CC=2C)C, Annotation [C18H24O2-5H]+, Rule of HR True"
268.13303	9799741	"Theoretical m/z 268.133208, Mass diff 0 (0.67 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CCC(OC)C, Annotation [C17H23NO2-5H]+, Rule of HR True"
269.14093	2354083
270.14871	9624531	"Theoretical m/z 270.148864, Mass diff 0 (0.57 ppm), SMILES OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCC(OC)CC2), Annotation [C17H25NO2-5H]+, Rule of HR True"
271.15201	1715334
272.1542	115464
280.16937	367334	"Theoretical m/z 280.170139, Mass diff 0 (0 ppm), Formula C19H22NO"
282.1489	935353	"Theoretical m/z 282.149404, Mass diff 0 (0 ppm), Formula C18H20NO2"
283.15677	2884035	"Theoretical m/z 283.156683, Mass diff 0 (0.31 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO2-2H]+, Rule of HR False"
284.16501	2802486
285.16806	543606
286.14362	10994934	"Theoretical m/z 286.143757, Mass diff 0 (0.48 ppm), SMILES O=COC1=C(C(=O)NC1(CC)CC)C=2C=C(C=CC=2C)C, Annotation [C17H21NO3-H]+, Rule of HR True"
287.14697	2045058
288.14969	187939
296.16434	1072139	"Theoretical m/z 296.165054, Mass diff 0 (0 ppm), Formula C19H22NO2"
297.17203	319908
298.18018	3450351	"Theoretical m/z 298.180704, Mass diff 0 (0 ppm), Formula C19H24NO2"
299.18359	1282544
300.15936	5360902	"Theoretical m/z 300.159412, Mass diff 0 (0.17 ppm), SMILES O=C1NC3(C(O)=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO3-H]+, Rule of HR True"
301.1618	1202136
312.19553	165816	"Theoretical m/z 312.196354, Mass diff 0 (0 ppm), Formula C20H26NO2"
314.17471	5071516	"Theoretical m/z 314.175073, Mass diff 0 (1.16 ppm), SMILES O=C(OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCCCC2))OCC, Annotation [C19H27NO3-3H]+, Rule of HR True"
315.17838	1174670
327.14618	236512
328.15353	317644	"Theoretical m/z 328.154346, Mass diff 0.001 (2.49 ppm), SMILES O=COC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C, Annotation [C19H23NO4-H]+, Rule of HR True"
373.18823	5883236	"Theoretical m/z 373.188386, Mass diff 0 (0.42 ppm), SMILES O=C(OC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C)OCC, Annotation [C21H27NO5]+, Rule of HR False"
374.19165	1444224
375.19476	204477

NAME: 17-alpha-Ethynylestradiol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2792.7
PRECURSORMZ: 296.17728
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C20H24O2
INCHIKEY: BFPYWIDHMRZLRN-SLHNCBLASA-N
INCHI: 
SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 101
67.0543	812371	"Theoretical m/z 67.054226, Mass diff 0 (1.11 ppm), SMILES C#CCCC, Annotation [C5H8-H]+, Rule of HR True"
77.03865	2386695	"Theoretical m/z 77.038578, Mass diff 0 (0.94 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.0465	603246	"Theoretical m/z 78.046403, Mass diff 0 (1.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05433	2369773	"Theoretical m/z 79.054228, Mass diff 0 (1.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06998	1645057	"Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
89.03867	634106	"Theoretical m/z 89.038575, Mass diff 0 (1.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05435	4904720	"Theoretical m/z 91.054226, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05772	525503
93.07003	1043109	"Theoretical m/z 93.069876, Mass diff 0 (1.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
95.08564	941358	"Theoretical m/z 95.085525, Mass diff 0 (1.21 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
103.05438	2247082	"Theoretical m/z 103.054229, Mass diff 0 (1.47 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-5H]+, Rule of HR True"
105.07003	2986699	"Theoretical m/z 105.069879, Mass diff 0 (1.44 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-3H]+, Rule of HR True"
107.04928	2410829	"Theoretical m/z 107.049141, Mass diff 0 (1.3 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05712	573963	"Theoretical m/z 108.056967, Mass diff 0 (1.41 ppm), SMILES C#CC1(O)(CCCC1), Annotation [C7H10O-2H]+, Rule of HR False"
115.05437	7023509	"Theoretical m/z 115.054227, Mass diff 0 (1.25 ppm), SMILES C#CC1CCCC1(CC), Annotation [C9H14-7H]+, Rule of HR True"
116.06217	2511961	"Theoretical m/z 116.062052, Mass diff 0 (1.02 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-6H]+, Rule of HR False"
117.06999	3493086	"Theoretical m/z 117.069877, Mass diff 0 (0.97 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-5H]+, Rule of HR True"
118.0733	518570
119.08567	974041	"Theoretical m/z 119.085527, Mass diff 0 (1.2 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-3H]+, Rule of HR True"
120.05711	754953	"Theoretical m/z 120.056965, Mass diff 0 (1.21 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-4H]+, Rule of HR False"
121.06491	1790399	"Theoretical m/z 121.06479, Mass diff 0 (0.99 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-3H]+, Rule of HR True"
124.08841	2228104	"Theoretical m/z 124.088265, Mass diff 0 (1.17 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O]+, Rule of HR False"
127.05434	1208802	"Theoretical m/z 127.054229, Mass diff 0 (0.88 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
128.06218	3587378	"Theoretical m/z 128.062054, Mass diff 0 (0.98 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
129.06998	2606229	"Theoretical m/z 129.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
130.07782	486532
131.04932	6518714	"Theoretical m/z 131.049148, Mass diff 0 (1.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
132.0571	1938124	"Theoretical m/z 132.056963, Mass diff 0 (1.04 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-6H]+, Rule of HR False"
133.06494	8575894	"Theoretical m/z 133.064788, Mass diff 0 (1.14 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-5H]+, Rule of HR True"
134.06827	1036285
136.08842	1011606	"Theoretical m/z 136.088263, Mass diff 0 (1.15 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-2H]+, Rule of HR False"
137.09622	607483	"Theoretical m/z 137.096088, Mass diff 0 (0.96 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-H]+, Rule of HR True"
141.06998	2135182	"Theoretical m/z 141.069869, Mass diff 0 (0.79 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
142.0779	542095
143.08572	711572	"Theoretical m/z 143.085519, Mass diff 0 (1.4 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True"
144.05713	4407134
145.06491	10512822	"Theoretical m/z 145.064798, Mass diff 0 (0.77 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
146.07269	4192040	"Theoretical m/z 146.072623, Mass diff 0 (0.46 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
147.08052	1727038	"Theoretical m/z 147.080448, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
152.06216	1268335
153.06992	1288428	"Theoretical m/z 153.069877, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False"
155.0605	2697742
157.0649	8630677	"Theoretical m/z 157.064793, Mass diff 0 (0.68 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
158.07272	4329591
159.08054	7486106	"Theoretical m/z 159.080438, Mass diff 0 (0.64 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
160.08832	14984176
161.0917	2553324
165.06998	1699558	"Theoretical m/z 165.06988, Mass diff 0 (0.61 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True"
166.07333	500936
167.0856	728070	"Theoretical m/z 167.08553, Mass diff 0 (0.42 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
169.06488	1546703	"Theoretical m/z 169.064796, Mass diff 0 (0.5 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False"
170.07272	1306596
171.08052	4306012	"Theoretical m/z 171.080446, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False"
172.08827	4167449
173.09619	2111384	"Theoretical m/z 173.096094, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True"
178.07776	535865	"Theoretical m/z 178.077705, Mass diff 0 (0.31 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False"
179.08548	776081	"Theoretical m/z 179.08553, Mass diff 0 (0.28 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True"
181.0649	1447858	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
182.07278	681280	"Theoretical m/z 182.072624, Mass diff 0 (0.86 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False"
183.0805	2302296	"Theoretical m/z 183.080449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
184.08841	1305660
185.09619	3621199	"Theoretical m/z 185.096099, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True"
186.10403	1593680
194.07277	522593	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
195.08058	1397507	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
196.08838	788522
197.09621	2103396	"Theoretical m/z 197.096099, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
198.10405	1340195
199.11185	2097232	"Theoretical m/z 199.111749, Mass diff 0 (0.51 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
200.1197	1511539
207.08064	1217334	"Theoretical m/z 207.08099, Mass diff 0 (0 ppm), Formula C15H11O"
208.08846	1730656
209.09631	1494972	"Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
210.10423	1064882
211.11195	3304900	"Theoretical m/z 211.111739, Mass diff 0 (1 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
212.11989	1112349
213.12752	48634956	"Theoretical m/z 213.127389, Mass diff 0 (0.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
214.1308	7828743
215.13434	792142
221.09625	1056559	"Theoretical m/z 221.096089, Mass diff 0 (0.73 ppm), SMILES C#CCC(C)CC2CC=1C=CC(O)=CC=1CC2, Annotation [C16H20O-7H]+, Rule of HR True"
222.10448	504607
223.11191	575046	"Theoretical m/z 223.111745, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C3CCCC3(C), Annotation [C16H22O-7H]+, Rule of HR True"
224.11987	1037325
225.12804	854599	"Theoretical m/z 225.127395, Mass diff 0.001 (2.87 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True"
226.13541	1788593
228.15106	2435418
235.11198	1327423	"Theoretical m/z 235.111739, Mass diff 0 (1.02 ppm), SMILES C#CC1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C17H20O-5H]+, Rule of HR True"
236.12041	696731
237.12802	606560
239.1432	1505515	"Theoretical m/z 239.143045, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True"
249.12769	966565	"Theoretical m/z 249.127395, Mass diff 0 (1.19 ppm), SMILES C#CC1CCC(C1(C))C3CC=2C=CC(O)=CC=2CC3, Annotation [C18H22O-5H]+, Rule of HR True"
250.13553	3811475
251.13844	715389
253.12248	1096238	"Theoretical m/z 253.122308, Mass diff 0 (0.68 ppm), SMILES C#CC1(O)(CCC(C1)C3CC=2C=CC(O)=CC=2CC3), Annotation [C17H20O2-3H]+, Rule of HR True"
263.14322	1165916	"Theoretical m/z 263.14303, Mass diff 0 (0.72 ppm), SMILES C#CC4CCC3C4(CCC2C=1C=CC(O)=CC=1CCC23), Annotation [C19H22O-3H]+, Rule of HR True"
268.14615	2026303
270.16174	620687
278.16684	658494
281.15381	492552	"Theoretical m/z 281.153614, Mass diff 0 (0.7 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23)), Annotation [C19H22O2-H]+, Rule of HR True"
296.17728	11064023	"Theoretical m/z 296.177094, Mass diff 0 (0.63 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23(C))), Annotation [C20H24O2]+, Rule of HR False"
297.1806	2248035

NAME: Bisphenol A
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2195.2
PRECURSORMZ: 228.1147
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C15H16O2
INCHIKEY: IISBACLAFKSPIT-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 29
77.0387	1880098	"Theoretical m/z 77.038578, Mass diff 0 (1.59 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
89.03872	1227746	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05438	9032927	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
107.04931	2419231	"Theoretical m/z 107.049141, Mass diff 0 (1.58 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.0544	2366195	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
119.04932	14996684	"Theoretical m/z 119.049142, Mass diff 0 (1.49 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
120.05267	1513505
128.06223	1283906	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
135.08061	1545468	"Theoretical m/z 135.080448, Mass diff 0 (1.2 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
139.05441	1203706	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
141.07004	1432280	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
152.06221	2248303
153.07001	1342392	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
157.06497	1037737	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
165.07008	4076314	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
166.07784	1013549	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
167.08569	2453811	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
169.06494	2727470	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
177.06999	1145742	"Theoretical m/z 177.069869, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14-5H]+, Rule of HR True"
181.06497	1087908	"Theoretical m/z 181.064798, Mass diff 0 (0.95 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-3H]+, Rule of HR True"
183.08063	1188955	"Theoretical m/z 183.080448, Mass diff 0 (1 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-H]+, Rule of HR True"
195.08067	4052835	"Theoretical m/z 195.080438, Mass diff 0 (1.19 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14O-3H]+, Rule of HR True"
197.05992	3255444	"Theoretical m/z 197.059701, Mass diff 0 (1.11 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-3H]+, Rule of HR True"
198.06775	3135455	"Theoretical m/z 198.067526, Mass diff 0 (1.13 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-2H]+, Rule of HR False"
213.0912	90417720	"Theoretical m/z 213.091007, Mass diff 0 (0.91 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C, Annotation [C14H14O2-H]+, Rule of HR True"
214.09441	14115771
215.09814	939247
228.1147	7438710	"Theoretical m/z 228.114487, Mass diff 0 (0.93 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)C, Annotation [C15H16O2]+, Rule of HR False"
229.11807	1393385

NAME: 4-tert-Octylphenol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 1601.6
PRECURSORMZ: 206.1664
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C14H22O
INCHIKEY: ISAVYTVYFVQUDY-UHFFFAOYSA-N
INCHI: 
SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 13
77.03854	12261367	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05421	5624870	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
91.05421	21404478	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.04912	16794878	"Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
107.0491	109753656	"Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
108.05241	6539952
115.05418	3842612	"Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
119.04912	11775989	"Theoretical m/z 119.049142, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
121.06477	3301394	"Theoretical m/z 121.064792, Mass diff 0 (0.18 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
133.06488	6097127	"Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
134.07269	10438494	"Theoretical m/z 134.072623, Mass diff 0 (0.5 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
135.08035	306380768	"Theoretical m/z 135.080448, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
136.08359	24557076

NAME: Estrone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2701.2
PRECURSORMZ: 270.1616
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H22O2
INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N
INCHI: 
SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 88
67.05427	683975	"Theoretical m/z 67.054229, Mass diff 0 (0.61 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
77.03861	2302298	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
78.04645	550167	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
79.05428	2240844	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
81.06993	691513	"Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
89.03863	801725	"Theoretical m/z 89.038575, Mass diff 0 (0.61 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
91.05431	4140004	"Theoretical m/z 91.054226, Mass diff 0 (0.93 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
92.05764	476997
93.06998	700835	"Theoretical m/z 93.069876, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
95.08559	611946	"Theoretical m/z 95.085525, Mass diff 0 (0.69 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
97.06488	1130648	"Theoretical m/z 97.064789, Mass diff 0 (0.94 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
102.04644	463408	"Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
103.05429	2125023	"Theoretical m/z 103.054223, Mass diff 0 (0.65 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
105.06998	2344289	"Theoretical m/z 105.069873, Mass diff 0 (1.01 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
107.04919	2266236	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05428	7487014	"Theoretical m/z 115.054229, Mass diff 0 (0.44 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
116.0621	2775394	"Theoretical m/z 116.062054, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
117.06992	3495941	"Theoretical m/z 117.069879, Mass diff 0 (0.35 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
119.08557	768805	"Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
120.05703	3422720	"Theoretical m/z 120.056967, Mass diff 0 (0.52 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
121.06481	1207905	"Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True"
123.08048	753063	"Theoretical m/z 123.080442, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O+H]+, Rule of HR True"
127.05425	1264030	"Theoretical m/z 127.054229, Mass diff 0 (0.17 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
128.0621	4185512	"Theoretical m/z 128.062054, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
129.06992	2947506	"Theoretical m/z 129.069879, Mass diff 0 (0.32 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
130.07774	629410
131.04922	6492254	"Theoretical m/z 131.049148, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
132.05702	1542788	"Theoretical m/z 132.056963, Mass diff 0 (0.43 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-6H]+, Rule of HR False"
133.06483	4761770	"Theoretical m/z 133.064788, Mass diff 0 (0.32 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True"
134.06819	574526
139.05426	529736	"Theoretical m/z 139.054224, Mass diff 0 (0.26 ppm), SMILES C=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16-9H]+, Rule of HR True"
141.06992	2249328	"Theoretical m/z 141.069869, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
142.07773	653306
143.08557	821121	"Theoretical m/z 143.085519, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True"
144.05704	5153879
145.06482	9896741	"Theoretical m/z 145.064798, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
146.07262	11536129	"Theoretical m/z 146.072623, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
147.08041	2568538	"Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
152.06206	1439690
153.06987	1510400	"Theoretical m/z 153.069877, Mass diff 0 (0.05 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False"
154.07759	464133
155.06041	2763812
157.06482	11343033	"Theoretical m/z 157.064793, Mass diff 0 (0.17 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
158.07263	6637496
159.08041	6000005	"Theoretical m/z 159.080438, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
160.08821	4947925
161.09163	738848
165.06987	1859916	"Theoretical m/z 165.06988, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True"
166.07777	506829	"Theoretical m/z 166.077708, Mass diff 0 (0.37 ppm), SMILES C=1C=CC(=C(C=1)CCCC)CCC, Annotation [C13H19-9H]+, Rule of HR True"
167.08551	948036	"Theoretical m/z 167.08553, Mass diff 0 (0.12 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
169.06477	1696229	"Theoretical m/z 169.064796, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False"
170.07263	5420782
171.08037	4911812	"Theoretical m/z 171.080446, Mass diff 0 (0.45 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False"
172.08821	11196996
173.09161	2669757
174.10396	632813
178.0777	460839	"Theoretical m/z 178.077705, Mass diff 0 (0.03 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False"
179.08537	615489	"Theoretical m/z 179.08553, Mass diff 0 (0.89 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True"
181.06476	1392090	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
182.07272	546996	"Theoretical m/z 182.072624, Mass diff 0 (0.53 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False"
183.08044	1812460	"Theoretical m/z 183.080449, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
184.08833	1245943
185.09608	19620568	"Theoretical m/z 185.096099, Mass diff 0 (0.1 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True"
186.10391	5483656
187.10727	649983
195.08043	1109540	"Theoretical m/z 195.080449, Mass diff 0 (0.1 ppm), SMILES O=CC(C)CC2CC=1C=CC=CC=1CC2, Annotation [C14H18O-7H]+, Rule of HR True"
196.08838	459505
197.0961	1364196	"Theoretical m/z 197.096099, Mass diff 0 (0.01 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
198.10394	1063571
199.11174	3626621	"Theoretical m/z 199.111749, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
200.11502	900291
209.09615	989184	"Theoretical m/z 209.096099, Mass diff 0 (0.24 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC=CC=2CC3, Annotation [C15H18O-5H]+, Rule of HR True"
210.10406	660558
211.11182	3365535	"Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
212.11508	892147
213.12743	7861306	"Theoretical m/z 213.127389, Mass diff 0 (0.19 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
214.13536	2482040
223.1118	630997	"Theoretical m/z 223.111739, Mass diff 0 (0.27 ppm), SMILES O=C1CCC(C1C)C3CC=2C=CC=CC=2CC3, Annotation [C16H20O-5H]+, Rule of HR True"
226.13527	3092314
227.10666	1245392	"Theoretical m/z 227.106653, Mass diff 0 (0.03 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C15H18O2-3H]+, Rule of HR True"
237.12744	2199444	"Theoretical m/z 237.127389, Mass diff 0 (0.21 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC=CC=2CCC34, Annotation [C17H20O-3H]+, Rule of HR True"
241.12241	532615	"Theoretical m/z 241.122308, Mass diff 0 (0.42 ppm), SMILES O=CC3CCC2C=1C=CC(O)=CC=1CCC2C3(C), Annotation [C16H20O2-3H]+, Rule of HR True"
242.13022	2025161
255.13792	694335	"Theoretical m/z 255.137958, Mass diff 0 (0.15 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True"
269.15387	549016	"Theoretical m/z 269.153619, Mass diff 0 (0.93 ppm), SMILES O=C2C(C)C(CCCC=1C=C(O)C=CC=1CCC)CC2, Annotation [C18H24O2-3H]+, Rule of HR True"
270.16156	45830856	"Theoretical m/z 270.161439, Mass diff 0 (0.45 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2]+, Rule of HR False"
271.16489	8883971
272.16809	849365

NAME: 17-beta-Estradiol
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2723
PRECURSORMZ: 272.1771
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C18H24O2
INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N
INCHI: 
SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 67
71.08553	28874	"Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
77.03857	55819	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
79.05424	63883	"Theoretical m/z 79.054229, Mass diff 0 (0.14 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
91.05425	126310	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
105.0699	87737	"Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
107.04913	75790	"Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
115.05422	197269	"Theoretical m/z 115.054229, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
116.06205	84489	"Theoretical m/z 116.06205, Mass diff 0 (0 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-8H]+, Rule of HR False"
117.06985	105415	"Theoretical m/z 117.069875, Mass diff 0 (0.21 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-7H]+, Rule of HR True"
119.08553	27591	"Theoretical m/z 119.08553, Mass diff 0 (0 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
120.05697	43216	"Theoretical m/z 120.056967, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
127.05421	23989	"Theoretical m/z 127.054229, Mass diff 0 (0.15 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
128.06201	102039	"Theoretical m/z 128.062054, Mass diff 0 (0.34 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
129.06984	73989	"Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
130.07761	14442
131.04916	193737	"Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
132.05693	61577	"Theoretical m/z 132.056973, Mass diff 0 (0.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
133.06477	208280	"Theoretical m/z 133.064798, Mass diff 0 (0.21 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
141.06984	65519	"Theoretical m/z 141.069869, Mass diff 0 (0.21 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
142.07771	16097
144.05695	162468
145.06474	371110	"Theoretical m/z 145.064798, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
146.07256	306835	"Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
147.08032	74653	"Theoretical m/z 147.080448, Mass diff 0 (0.87 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
152.06197	36550
153.06978	48850	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.06027	95127
157.06473	293275	"Theoretical m/z 157.064793, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
158.07253	188640
159.08034	262162	"Theoretical m/z 159.080438, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
160.08814	78488
166.07318	14745
167.08542	21991	"Theoretical m/z 167.08553, Mass diff 0 (0.66 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
169.06473	48623	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
170.07251	65606
171.08031	153728	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
172.08812	92363
173.09148	88919
175.07524	46658	"Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
181.06467	33803	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
183.08032	68826	"Theoretical m/z 183.080449, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
184.08812	43161
186.10374	229197
187.10709	51054
188.08302	123730
189.08632	34245
195.0804	14680	"Theoretical m/z 195.080439, Mass diff 0 (0.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)C, Annotation [C14H20O-9H]+, Rule of HR True"
197.09596	67388	"Theoretical m/z 197.096099, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
199.1116	60669	"Theoretical m/z 199.111749, Mass diff 0 (0.75 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
201.09087	26028	"Theoretical m/z 201.091555, Mass diff 0 (0 ppm), Formula C13H13O2"
209.0115	18221
211.11166	81835	"Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
212.11998	34647
213.12729	620781	"Theoretical m/z 213.127389, Mass diff 0 (0.47 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
214.13045	97876
215.10651	45912	"Theoretical m/z 215.106658, Mass diff 0 (0.69 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)CO, Annotation [C14H20O2-5H]+, Rule of HR True"
225.12732	19510	"Theoretical m/z 225.127395, Mass diff 0 (0.33 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True"
226.13534	68204
228.15085	19345
239.14293	37294	"Theoretical m/z 239.143045, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True"
244.14577	51387
253.15872	48593	"Theoretical m/z 253.15924, Mass diff 0 (0 ppm), Formula C18H21O"
254.16688	65945
270.16147	51935
272.17706	1407329	"Theoretical m/z 272.177094, Mass diff 0 (0.13 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC4(C)(C(O)CCC34), Annotation [C18H24O2]+, Rule of HR False"
273.18039	240543
274.18369	24790

NAME: Progesterone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2892.7
PRECURSORMZ: 314.22427
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C21H30O2
INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N
INCHI: 
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 168
67.0543	4706838	"Theoretical m/z 67.054229, Mass diff 0 (1.06 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
69.03355	1920143	"Theoretical m/z 69.033493, Mass diff 0 (0.83 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True"
71.04922	870797	"Theoretical m/z 71.049144, Mass diff 0 (1.06 ppm), SMILES O=C(C)CC, Annotation [C4H8O-H]+, Rule of HR True"
77.03865	9082381	"Theoretical m/z 77.038579, Mass diff 0 (0.92 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
78.0465	2276272	"Theoretical m/z 78.046404, Mass diff 0 (1.23 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
79.05431	17480260	"Theoretical m/z 79.054229, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
80.05766	1872998
81.06998	6834459	"Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07328	673585
83.08559	1227651	"Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
84.05705	967224	"Theoretical m/z 84.056969, Mass diff 0 (0.97 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True"
85.06488	2154674	"Theoretical m/z 85.064792, Mass diff 0 (1.03 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-H]+, Rule of HR True"
89.03869	426212	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
91.05434	30172472	"Theoretical m/z 91.054227, Mass diff 0 (1.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
92.05768	3644166
93.07001	12394172	"Theoretical m/z 93.069877, Mass diff 0 (1.43 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
94.07784	2836142	"Theoretical m/z 94.077702, Mass diff 0 (1.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-4H]+, Rule of HR False"
95.08564	9735490	"Theoretical m/z 95.085527, Mass diff 0 (1.19 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
96.05705	4317624	"Theoretical m/z 96.056969, Mass diff 0 (0.84 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O]+, Rule of HR False"
97.06493	2405049	"Theoretical m/z 97.064789, Mass diff 0 (1.45 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
99.0806	330719	"Theoretical m/z 99.080444, Mass diff 0 (1.57 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
103.05436	2280108	"Theoretical m/z 103.054227, Mass diff 0 (1.29 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True"
104.06211	972282	"Theoretical m/z 104.06205, Mass diff 0 (0.58 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-8H]+, Rule of HR False"
105.07001	17867894	"Theoretical m/z 105.069875, Mass diff 0 (1.29 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-7H]+, Rule of HR True"
106.07337	2970521
107.08565	9712474	"Theoretical m/z 107.085525, Mass diff 0 (1.17 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True"
108.09342	2278074	"Theoretical m/z 108.09335, Mass diff 0 (0.65 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-4H]+, Rule of HR False"
109.06493	13632199	"Theoretical m/z 109.064792, Mass diff 0 (1.26 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True"
110.07274	1689873	"Theoretical m/z 110.072617, Mass diff 0 (1.11 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O]+, Rule of HR False"
111.08051	1319528	"Theoretical m/z 111.080442, Mass diff 0 (0.61 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O+H]+, Rule of HR True"
115.05434	5655394	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06215	1686210	"Theoretical m/z 116.06205, Mass diff 0 (0.87 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False"
117.07	9334418	"Theoretical m/z 117.069875, Mass diff 0 (1.07 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True"
118.07778	1789934
119.08566	10475654	"Theoretical m/z 119.08553, Mass diff 0 (1.09 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-7H]+, Rule of HR True"
120.09345	3580969
121.10129	8350776	"Theoretical m/z 121.10118, Mass diff 0 (0.91 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-5H]+, Rule of HR True"
122.07272	4354648	"Theoretical m/z 122.072615, Mass diff 0 (0.86 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-2H]+, Rule of HR False"
122.10906	1032203
123.08056	5443409	"Theoretical m/z 123.08044, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True"
124.08839	30894080	"Theoretical m/z 124.088265, Mass diff 0 (1.01 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O]+, Rule of HR False"
125.09177	4542248
128.06215	4104763	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06999	6252674	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.0779	1872756
131.08568	12466266	"Theoretical m/z 131.08553, Mass diff 0 (1.14 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True"
132.09349	3601278	"Theoretical m/z 132.093355, Mass diff 0 (1.02 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-6H]+, Rule of HR False"
133.10132	11588746	"Theoretical m/z 133.10118, Mass diff 0 (1.05 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True"
134.1091	5955518	"Theoretical m/z 134.109005, Mass diff 0 (0.71 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-4H]+, Rule of HR False"
135.11696	6720575	"Theoretical m/z 135.116821, Mass diff 0 (1.03 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
136.08841	3704024	"Theoretical m/z 136.088271, Mass diff 0 (1.02 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-5H]+, Rule of HR True"
137.09621	3830869	"Theoretical m/z 137.096094, Mass diff 0 (0.85 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O-3H]+, Rule of HR True"
138.104	986821
141.06995	2812046	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07781	1842119
143.08563	6137528	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.09344	2623429	"Theoretical m/z 144.093345, Mass diff 0 (0.66 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False"
145.10129	10397736	"Theoretical m/z 145.10117, Mass diff 0 (0.82 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True"
146.10906	3220469	"Theoretical m/z 146.108995, Mass diff 0 (0.44 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-6H]+, Rule of HR False"
147.11691	14317601	"Theoretical m/z 147.11682, Mass diff 0 (0.61 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-5H]+, Rule of HR True"
148.12021	3712501
149.13255	5008493	"Theoretical m/z 149.13247, Mass diff 0 (0.53 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-3H]+, Rule of HR True"
150.10403	888246
152.06197	512629
153.06999	863573	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07765	543832
155.08556	4877182	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.09338	1462931
157.10126	4909689	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
158.10907	1936286	"Theoretical m/z 158.109001, Mass diff 0 (0.44 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-8H]+, Rule of HR False"
159.11691	8483583	"Theoretical m/z 159.116826, Mass diff 0 (0.53 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True"
160.12025	2342230
161.09619	3247856	"Theoretical m/z 161.096094, Mass diff 0 (0.6 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-3H]+, Rule of HR True"
162.10397	1427393
163.11175	2354286	"Theoretical m/z 163.111744, Mass diff 0 (0.04 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True"
165.06993	643148	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.08556	776990	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.09316	468822
169.10124	3181799	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.10907	1264079
171.1169	5111482	"Theoretical m/z 171.116826, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True"
172.12471	4345068
173.13257	11346660	"Theoretical m/z 173.132476, Mass diff 0 (0.54 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True"
174.10396	3766609
175.11174	2557527	"Theoretical m/z 175.111749, Mass diff 0 (0.05 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True"
176.11954	1153921	"Theoretical m/z 176.119572, Mass diff 0 (0.18 ppm), SMILES O=C(C)C(CCCCCC)C(C)C, Annotation [C12H23O-7H]+, Rule of HR True"
177.12738	1241740	"Theoretical m/z 177.127389, Mass diff 0 (0.05 ppm), SMILES O=C(C)C1CCC2CCCCC12(C), Annotation [C12H20O-3H]+, Rule of HR True"
178.1353	483037
181.10121	812935	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
182.10899	453155
183.11693	3345987	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
184.12474	1531015
185.13254	5685228	"Theoretical m/z 185.132481, Mass diff 0 (0.32 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True"
186.14041	2056560
187.14819	9190062	"Theoretical m/z 187.148131, Mass diff 0 (0.31 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-5H]+, Rule of HR True"
188.15154	2569452
189.12743	1523168	"Theoretical m/z 189.127389, Mass diff 0 (0.22 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True"
190.13528	5287614
191.14308	21571112	"Theoretical m/z 191.143045, Mass diff 0 (0.18 ppm), SMILES O=C(C)C1CCC2C(C)CCCC12(C), Annotation [C13H22O-3H]+, Rule of HR True"
192.14642	2898046
193.10144	413053	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
195.11685	659974	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
196.12494	464037
197.13254	3113478	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
198.14038	1261766
199.14821	2891552	"Theoretical m/z 199.148122, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-7H]+, Rule of HR True"
200.15601	1487700
201.1639	4265708	"Theoretical m/z 201.163772, Mass diff 0 (0.64 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-5H]+, Rule of HR True"
202.17169	1631623
203.14302	457063	"Theoretical m/z 203.143045, Mass diff 0 (0.12 ppm), SMILES O=CC=C1CCC2CC(C)CCC2(C1C), Annotation [C14H22O-3H]+, Rule of HR True"
207.117	585761	"Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
209.13261	892196	"Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
210.14044	527375
211.14825	11012962	"Theoretical m/z 211.148132, Mass diff 0 (0.56 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
212.15155	2466447
213.1639	3682189	"Theoretical m/z 213.163773, Mass diff 0 (0.6 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
214.17177	1783062
215.14323	2625698	"Theoretical m/z 215.143045, Mass diff 0 (0.86 ppm), SMILES O=C2C=C1CCC3CC(C)CCC3(C1CC2), Annotation [C15H22O-3H]+, Rule of HR True"
216.1512	1318209
221.13263	338782	"Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
223.14827	1001033	"Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19"
225.16391	4152523	"Theoretical m/z 225.164326, Mass diff 0 (0 ppm), Formula C17H21"
226.1722	2069912
227.17972	5423840	"Theoretical m/z 227.179427, Mass diff 0 (1.29 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-5H]+, Rule of HR True"
228.18791	2914893
229.15888	32360466	"Theoretical m/z 229.158685, Mass diff 0 (0.85 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-3H]+, Rule of HR True"
230.16203	6384102
231.1749	1289341	"Theoretical m/z 231.174335, Mass diff 0.001 (2.44 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True"
232.18314	332775
237.16412	482606	"Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
238.172	1003913
239.17972	4289875	"Theoretical m/z 239.179976, Mass diff 0 (0 ppm), Formula C18H23"
240.18282	790788
241.15898	818792	"Theoretical m/z 241.158696, Mass diff 0 (1.18 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-7H]+, Rule of HR True"
243.17453	1942474	"Theoretical m/z 243.174346, Mass diff 0 (0.76 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-5H]+, Rule of HR True"
244.18245	6361220
245.18564	1031445
249.16392	573775	"Theoretical m/z 249.164326, Mass diff 0 (0 ppm), Formula C19H21"
251.17975	407893	"Theoretical m/z 251.179976, Mass diff 0 (0 ppm), Formula C19H23"
252.18788	671025
253.19528	4724411	"Theoretical m/z 253.195084, Mass diff 0 (0.78 ppm), SMILES CC12CCC3C(CC=C4C=CCCC34C)C1CC=[C+]2, Annotation [C19H25]+, Rule of HR True"
254.20363	4511072
255.20648	1121372
256.18237	1013544
257.19034	3573622	"Theoretical m/z 257.190002, Mass diff 0 (1.31 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True"
258.19263	594380
263.17984	1236644	"Theoretical m/z 263.179976, Mass diff 0 (0 ppm), Formula C20H23"
267.17474	902087	"Theoretical m/z 267.17489, Mass diff 0 (0 ppm), Formula C19H23O"
269.19067	342232	"Theoretical m/z 269.190002, Mass diff 0.001 (2.48 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C19H30O-5H]+, Rule of HR True"
270.19833	656479
271.20621	2697450	"Theoretical m/z 271.205646, Mass diff 0.001 (2.08 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O-H]+, Rule of HR True"
272.21378	25275140
273.21713	5337242
274.22037	493519
278.20316	723267
281.19022	3078032	"Theoretical m/z 281.19054, Mass diff 0 (0 ppm), Formula C20H25O"
282.19333	636564
285.18503	445716	"Theoretical m/z 285.1849, Mass diff 0 (0.46 ppm), SMILES O=CC=C3CCC1C(CCC2(C)(C(C=O)CCC12))C3(C)C, Annotation [C19H28O2-3H]+, Rule of HR True"
286.19318	505550
296.21365	3914332
297.21619	834583
299.20071	17845166	"Theoretical m/z 299.20055, Mass diff 0 (0.54 ppm), SMILES O=CC2CCC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C)), Annotation [C20H28O2-H]+, Rule of HR True"
300.20407	3927878
301.20691	386280
314.22427	14435122	"Theoretical m/z 314.22403, Mass diff 0 (0.76 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4, Annotation [C21H30O2]+, Rule of HR False"
315.22732	3171411
316.23056	354527
447.34674	509682

NAME: Testosterone
SCANNUMBER: -1
RETENTIONTIME: -1
RETENTIONINDEX: 2733
PRECURSORMZ: 288.20841
PRECURSORTYPE: [M]+
IONMODE: Positive
SPECTRUMTYPE: Centroid
FORMULA: C19H28O2
INCHIKEY: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
INCHI: 
SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
COLLISIONENERGY: 70eV
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
INSTRUMENTTYPE: GC-EI-Orbitrap
IONIZATION: EI+
LICENSE: CC BY-NC
COMMENT: 
Num Peaks: 130
67.05424	425856	"Theoretical m/z 67.054229, Mass diff 0 (0.17 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
68.05758	32423
69.06989	40720	"Theoretical m/z 69.069879, Mass diff 0 (0.16 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
77.0386	701107	"Theoretical m/z 77.038579, Mass diff 0 (0.28 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
78.04644	206546	"Theoretical m/z 78.046404, Mass diff 0 (0.46 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
79.05425	1677740	"Theoretical m/z 79.054229, Mass diff 0 (0.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
80.06205	212420	"Theoretical m/z 80.062054, Mass diff 0 (0.05 ppm), SMILES CC1CCCC1, Annotation [C6H12-4H]+, Rule of HR False"
81.06992	591913	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
82.07324	87864
83.08553	132100	"Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
91.05427	2712295	"Theoretical m/z 91.054227, Mass diff 0 (0.48 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
92.05762	347222
93.06994	1165998	"Theoretical m/z 93.069877, Mass diff 0 (0.68 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
94.07777	348187	"Theoretical m/z 94.077704, Mass diff 0 (0.7 ppm), SMILES C(C)CCCCC, Annotation [C7H15-5H]+, Rule of HR True"
95.08556	843191	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
96.05698	438830	"Theoretical m/z 96.056965, Mass diff 0 (0.16 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O-4H]+, Rule of HR False"
97.10123	225039	"Theoretical m/z 97.101177, Mass diff 0 (0.55 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True"
103.05426	164013	"Theoretical m/z 103.054227, Mass diff 0 (0.32 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True"
104.06209	107889	"Theoretical m/z 104.062052, Mass diff 0 (0.36 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-9H]+, Rule of HR True"
105.06992	1641197	"Theoretical m/z 105.069875, Mass diff 0 (0.43 ppm), SMILES CC1CCCCC1(C), Annotation [C8H16-7H]+, Rule of HR True"
106.07773	362834	"Theoretical m/z 106.077702, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-7H]+, Rule of HR True"
107.04917	231952	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
107.08556	791873	"Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True"
108.09338	226494	"Theoretical m/z 108.093352, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-5H]+, Rule of HR True"
109.06484	1377189	"Theoretical m/z 109.064792, Mass diff 0 (0.44 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True"
110.07266	295897	"Theoretical m/z 110.072616, Mass diff 0 (0.4 ppm), SMILES OC(CC)CCCC, Annotation [C7H15O-5H]+, Rule of HR True"
111.11686	89809	"Theoretical m/z 111.116825, Mass diff 0 (0.32 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-H]+, Rule of HR True"
115.05426	293808	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06208	54416	"Theoretical m/z 116.06205, Mass diff 0 (0.26 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False"
117.0699	705440	"Theoretical m/z 117.069875, Mass diff 0 (0.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True"
118.07771	180876
119.08557	1042378	"Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
120.09339	283969
121.10119	622111	"Theoretical m/z 121.10118, Mass diff 0 (0.08 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-5H]+, Rule of HR True"
122.07263	346341	"Theoretical m/z 122.072621, Mass diff 0 (0.07 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-7H]+, Rule of HR True"
123.08047	632087	"Theoretical m/z 123.08044, Mass diff 0 (0.24 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True"
124.0883	3096347	"Theoretical m/z 124.088271, Mass diff 0 (0.23 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-5H]+, Rule of HR True"
125.09164	287870
128.06206	220792	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06988	580911	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
130.07767	146160
131.08559	960647	"Theoretical m/z 131.08553, Mass diff 0 (0.46 ppm), SMILES C=C1CCCC(CC)C1C, Annotation [C10H18-7H]+, Rule of HR True"
132.09337	265447	"Theoretical m/z 132.093348, Mass diff 0 (0.17 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-9H]+, Rule of HR True"
133.10121	554432	"Theoretical m/z 133.10118, Mass diff 0 (0.22 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True"
134.10901	403802	"Theoretical m/z 134.108998, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-7H]+, Rule of HR True"
135.11685	343774	"Theoretical m/z 135.116821, Mass diff 0 (0.21 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
136.1247	198902
137.0961	277512	"Theoretical m/z 137.096088, Mass diff 0 (0.09 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True"
138.1039	57211
141.06987	131615	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07773	123164
143.08554	501343	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.09331	66154	"Theoretical m/z 144.093345, Mass diff 0 (0.24 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False"
145.10117	268116	"Theoretical m/z 145.10117, Mass diff 0 (0 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True"
146.10899	254486	"Theoretical m/z 146.109004, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-9H]+, Rule of HR True"
147.0804	95276	"Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-3H]+, Rule of HR True"
147.11679	1285762	"Theoretical m/z 147.11682, Mass diff 0 (0.21 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-5H]+, Rule of HR True"
148.12456	421900	"Theoretical m/z 148.124654, Mass diff 0 (0.63 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-7H]+, Rule of HR True"
149.09608	321248	"Theoretical m/z 149.096099, Mass diff 0 (0.13 ppm), SMILES OC1CCC2C(C)CCCC12, Annotation [C10H18O-5H]+, Rule of HR True"
150.10381	153636
151.11175	129271	"Theoretical m/z 151.111749, Mass diff 0 (0.01 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-3H]+, Rule of HR True"
152.062	37808
155.08546	103204	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.09323	64215
158.07256	141873
159.11679	250012	"Theoretical m/z 159.116826, Mass diff 0 (0.23 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True"
160.08816	145963
161.13245	257830	"Theoretical m/z 161.132476, Mass diff 0 (0.16 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-5H]+, Rule of HR True"
162.10376	195492
163.14809	122973	"Theoretical m/z 163.148126, Mass diff 0 (0.22 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-3H]+, Rule of HR True"
164.11951	206339
165.12733	237526	"Theoretical m/z 165.127389, Mass diff 0 (0.36 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-3H]+, Rule of HR True"
169.10114	92813	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
171.11676	144863	"Theoretical m/z 171.116826, Mass diff 0 (0.38 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True"
172.08818	132181
173.1324	250167	"Theoretical m/z 173.132476, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True"
174.10378	253404
175.11162	210353	"Theoretical m/z 175.111749, Mass diff 0 (0.74 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True"
176.11943	88738	"Theoretical m/z 176.119574, Mass diff 0 (0.82 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-2H]+, Rule of HR False"
177.1637	38439	"Theoretical m/z 177.163776, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-H]+, Rule of HR True"
183.11676	46215	"Theoretical m/z 183.116831, Mass diff 0 (0.39 ppm), SMILES C=C1CCC(CC1C)C2CCCC2(C), Annotation [C14H24-9H]+, Rule of HR True"
185.13243	817797	"Theoretical m/z 185.132481, Mass diff 0 (0.28 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True"
187.14806	422332	"Theoretical m/z 187.148122, Mass diff 0 (0.33 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True"
188.1559	151252	"Theoretical m/z 188.155947, Mass diff 0 (0.25 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-6H]+, Rule of HR False"
189.12735	68862	"Theoretical m/z 189.127389, Mass diff 0 (0.21 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True"
189.16364	163919	"Theoretical m/z 189.163772, Mass diff 0 (0.7 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-5H]+, Rule of HR True"
190.13504	97146
195.11685	57370	"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
197.13249	50230	"Theoretical m/z 197.132481, Mass diff 0 (0.04 ppm), SMILES C=C3CCC2C(CCC1CCCC12)C3C, Annotation [C15H24-7H]+, Rule of HR True"
199.14803	221936	"Theoretical m/z 199.148122, Mass diff 0 (0.46 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-7H]+, Rule of HR True"
200.15579	108028
201.16364	216321	"Theoretical m/z 201.163772, Mass diff 0 (0.65 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-5H]+, Rule of HR True"
202.17162	208618
203.14304	1200123	"Theoretical m/z 203.143035, Mass diff 0 (0.02 ppm), SMILES OC3CCC2C3(CCC1C(C)CCCC12), Annotation [C14H24O-5H]+, Rule of HR True"
204.14627	283454
206.16646	32118
209.13243	45976	"Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
211.14809	272618	"Theoretical m/z 211.148132, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
212.15134	57168
213.16373	355360	"Theoretical m/z 213.163773, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
214.16698	92310
215.143	60304	"Theoretical m/z 215.143035, Mass diff 0 (0.16 ppm), SMILES OC3CCC2C3(CCC1C(C(=C)CCC12)C), Annotation [C15H24O-5H]+, Rule of HR True"
216.15102	55312
217.15874	113508	"Theoretical m/z 217.158691, Mass diff 0 (0.23 ppm), SMILES OC3CCC2C3(CCC1C2(CCCC1(C)(C))), Annotation [C15H26O-5H]+, Rule of HR True"
218.16704	51076
226.17177	37673
227.1797	204277	"Theoretical m/z 227.179433, Mass diff 0 (1.18 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30-7H]+, Rule of HR True"
228.1873	842856
229.1588	359919	"Theoretical m/z 229.158691, Mass diff 0 (0.48 ppm), SMILES OC3CCC2C3(CCC1C2(CCC(=C)C1(C)(C))), Annotation [C16H26O-5H]+, Rule of HR True"
230.16186	41138
231.17433	428563	"Theoretical m/z 231.174335, Mass diff 0 (0.02 ppm), SMILES O=C3C=C2CCC1C(C)CCCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True"
232.17703	61957
237.16373	184777	"Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
238.16693	38109
241.15854	66162	"Theoretical m/z 241.158691, Mass diff 0 (0.62 ppm), SMILES O=C3C=C2CCC1C(CC)CCCC1C2(C)CC3, Annotation [C17H26O-5H]+, Rule of HR True"
242.16649	51489
245.19052	102650	"Theoretical m/z 245.189996, Mass diff 0.001 (2.14 ppm), SMILES OC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C17H28O-3H]+, Rule of HR True"
246.19786	1126362
247.2011	212107
252.18724	143505
255.17436	288345	"Theoretical m/z 255.174341, Mass diff 0 (0.08 ppm), SMILES O=C3C=C2CCC1C4CCCC4(CCC1C2(C)CC3), Annotation [C18H26O-3H]+, Rule of HR True"
256.17764	54890
259.16943	50245	"Theoretical m/z 259.169244, Mass diff 0 (0.72 ppm), SMILES O=C3C=C2CCC1C(C)C(CO)CCC1C2(C)CC3, Annotation [C17H26O2-3H]+, Rule of HR True"
260.17758	70396
270.19791	397018
271.20062	89701
273.18549	199263	"Theoretical m/z 273.184894, Mass diff 0.001 (2.18 ppm), SMILES O=C3C=C2CCC1C4CCC(O)C4(CCC1C2(C)CC3), Annotation [C18H26O2-H]+, Rule of HR True"
274.18863	88305
288.20841	1123316	"Theoretical m/z 288.208375, Mass diff 0 (0.12 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4, Annotation [C19H28O2]+, Rule of HR False"
289.21173	220898