diff test-data/similarity/recetox_gc-ei_ms_20201028.msp @ 0:169c72b2ce79 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/recetox_gc-ei_ms_20201028.msp	Thu Apr 27 12:02:44 2023 +0000
@@ -0,0 +1,10214 @@
+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"