view test-data/similarity/recetox_gc-ei_ms_20201028.msp @ 11:c7cff4617473 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 2a2f69962f84b4ff91c9739bdf7749c5097a33ed

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
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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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"