SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Perylene
RETENTION_TIME: None
RETENTION_INDEX: 2886.9
PRECURSOR_MZ: 252.09323
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 251.08595400000002
NUM PEAKS: 3
250.07765   0.3282529462971431
252.09323   1.0         "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   0.20573802940517583

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10
INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Phenanthrene
RETENTION_TIME: None
RETENTION_INDEX: 1832.9
PRECURSOR_MZ: 178.0775
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 177.070224
NUM PEAKS: 5
152.0619    0.1657993569424221
176.062     0.24558560966311757     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06982   0.12764433529926775     "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.0775    1.0         "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   0.16394988149600653

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10
INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Anthracene
RETENTION_TIME: None
RETENTION_INDEX: 1844.4
PRECURSOR_MZ: 178.07754
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 177.070264
NUM PEAKS: 5
152.06195   0.12450313104470498
176.06204   0.23295403420236208     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
177.06984   0.1074344883724439      "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
178.07754   1.0         "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   0.1616741186784917

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H10
INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N
SMILES: C1CC2=C3C1=CC=CC3=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Acenaphthene
RETENTION_TIME: None
RETENTION_INDEX: 1528.3
PRECURSOR_MZ: 154.07741
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 153.070134
NUM PEAKS: 4
151.05418   0.10238389021994407     "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
152.06194   0.4817565861859871
153.06969   1.0         "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07741   0.6474388804646675      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10
INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Fluoranthene
RETENTION_TIME: None
RETENTION_INDEX: 2102.7
PRECURSOR_MZ: 202.07756
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 201.07028400000002
NUM PEAKS: 4
200.06207   0.24171329687810797
201.06982   0.13619007851249254     "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07756   1.0         "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   0.16991400002073

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10
INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Pyrene
RETENTION_TIME: None
RETENTION_INDEX: 2154.5
PRECURSOR_MZ: 202.07759
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 201.070314
NUM PEAKS: 4
200.06209   0.24586618300447716
201.06982   0.1593118347095168      "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
202.07759   1.0         "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   0.1674850452279656

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H14
INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: para-Terphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2207.5
PRECURSOR_MZ: 230.10886
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 229.101584
NUM PEAKS: 4
228.09344   0.16129127823859243
229.10123   0.10012953564818355
230.10886   1.0         "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   0.19770625648125417

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H10S
INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benzo[b]naphtho[2,1-d]thiophene
RETENTION_TIME: None
RETENTION_INDEX: 2419.3
PRECURSOR_MZ: 234.04965
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 233.04237400000002
NUM PEAKS: 4
189.06969   0.1029349456483978      "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
232.03409   0.17475480813114683
234.04965   1.0         "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   0.1647495902683453

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H12
INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3-Benzofluorene
RETENTION_TIME: None
RETENTION_INDEX: 2257.5
PRECURSOR_MZ: 216.09326
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 215.085984
NUM PEAKS: 4
213.0699    0.22244694695658634     "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
215.0855    1.0         "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
216.09326   0.6974772806686899      "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   0.12220702861686526

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N
SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benzofluoranthene
RETENTION_TIME: None
RETENTION_INDEX: 2770.0
PRECURSOR_MZ: 252.09328
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 251.086004
NUM PEAKS: 3
250.07774   0.16408889585996975
252.09328   1.0         "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    0.21782901689787487

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H12
INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N
SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benzo(k)fluoranthene
RETENTION_TIME: None
RETENTION_INDEX: 2777.2
PRECURSOR_MZ: 252.09329
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 251.086014
NUM PEAKS: 3
250.07776   0.2373279132072469
252.09329   1.0         "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   0.22118424891906946

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H12
INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Indeno[1,2,3-cd]pyrene
RETENTION_TIME: None
RETENTION_INDEX: 3177.0
PRECURSOR_MZ: 276.09332
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 275.086044
NUM PEAKS: 3
274.07782   0.1848049460710129
276.09332   1.0         "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   0.23443844640251768

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H14
INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N
SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Dibenzanthracene
RETENTION_TIME: None
RETENTION_INDEX: 3190.5
PRECURSOR_MZ: 278.10898
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 277.101704
NUM PEAKS: 3
276.09341   0.14738610147244272
278.10898   1.0         "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   0.23543160277239075

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H9Cl5O
INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Dicofol
RETENTION_TIME: None
RETENTION_INDEX: 2379.7
PRECURSOR_MZ: 360.62118
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 359.613904
NUM PEAKS: 7
75.02293    0.12994231777661247     "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
138.99445   0.4297087286075225      "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"
140.9915    0.24845306764551653
163.05411   0.1322972779711112      "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
199.03062   0.14037278924536398     "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"
251.00234   1.0         "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"
252.99939   0.6253229727797112

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H10O
INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N
SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benzophenone
RETENTION_TIME: None
RETENTION_INDEX: 1659.6
PRECURSOR_MZ: 182.07237
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 181.06509400000002
NUM PEAKS: 5
77.03854    0.5977960128191091      "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
95.04913    0.15671766719607563     "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
105.03347   1.0         "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"
181.06461   0.5904672143379225      "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
182.07237   0.6576681937374738      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H12O
INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 4-Methylbenzophenone
RETENTION_TIME: None
RETENTION_INDEX: 1786.6
PRECURSOR_MZ: 196.08788
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 195.08060400000002
NUM PEAKS: 6
77.03848    0.13951122747024472     "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
91.05412    0.3212464408280555      "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"
105.03339   0.15718655223648126     "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"
119.04899   1.0         "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"
181.06439   0.596836383968807       "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"
196.08788   0.1726476214143585      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H3Br3O
INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N
SMILES: OC1=C(Br)C=C(Br)C=C1Br
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,4,6-Tribromophenol
RETENTION_TIME: None
RETENTION_INDEX: 1677.9
PRECURSOR_MZ: 327.77258
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 326.765304
NUM PEAKS: 13
91.05424    0.12901407531457712
93.0699     0.39657558528477704
107.0855    0.13358718047226248
140.93335   0.3495021204196636      "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
142.93132   0.33903574676003734
220.85945   0.10965662403082953     "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2"
222.85744   0.1729354647790803
249.84448   0.16940514033039683
251.84236   0.10406595476734717
327.77258   0.32630136214157196     "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"
329.77054   1.0
331.76843   0.9368398256197722
333.76639   0.3088559227125945

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H4Cl2N2O2
INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N
SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,6-Dichloro-4-nitroaniline
RETENTION_TIME: None
RETENTION_INDEX: 1755.7
PRECURSOR_MZ: 205.96413
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 204.95685400000002
NUM PEAKS: 17
72.98383    0.1138224732877912      "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
81.0698     0.15770056051847958
96.98386    0.368135838150289       "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
113.13227   0.10627955859169733
123.9947    0.6418374496409178      "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"
125.99171   0.23429015589420213
132.96051   0.1574597127342792      "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
134.95746   0.11198327202662463
147.97133   0.22133911368015413     "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
149.96834   0.158116570327553
159.97116   0.23778244876510773     "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"
161.96817   0.12724426344368542
169.10082   0.1908937642319145
175.9661    1.0         "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"
177.96314   0.5540265370467683
205.96413   0.5544425468558416      "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"
207.96118   0.35856761254160097

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H12
INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N
SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 1-Methylphenanthrene
RETENTION_TIME: None
RETENTION_INDEX: 1967.3
PRECURSOR_MZ: 192.09314
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 191.08586400000002
NUM PEAKS: 6
165.06982   0.19283412821144894     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
189.06987   0.4226930634367428      "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
190.07762   0.24139300375152878
191.0854    0.8124474980164376      "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
192.09314   1.0         "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   0.15084141884356528

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H7Cl3O2
INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N
SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Triclosan
RETENTION_TIME: None
RETENTION_INDEX: 2122.8
PRECURSOR_MZ: 287.95074
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 286.943464
NUM PEAKS: 24
73.04685    0.15816850513503233
74.01516    0.1252852795739825      "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    0.14224039558767593
79.0543     0.12675922403955878     "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
85.99185    0.16914225941422595
87.04412    0.12811905667554202     "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
108.98403   0.1194370483073412      "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"
113.98679   0.16752567516165842
114.99461   0.2743723849372385      "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
145.96848   0.44968619246861924
147.96553   0.3611449220235831
155.04933   0.1308672499049068      "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O"
189.01002   0.12139596804868771     "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO"
218.01298   0.7255135032331685
219.01636   0.12110117915557246
220.01001   0.299201217192849
251.97409   0.16856219094712818
252.98207   0.26340813997717766     "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   0.12531380753138074
254.97897   0.18220806390262456
287.95074   1.0         "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"
289.94778   0.9450076074553062
290.95123   0.14381894256371244
291.94488   0.24106124001521492

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H11N3O
INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N
SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Drometrizole
RETENTION_TIME: None
RETENTION_INDEX: 2085.6
PRECURSOR_MZ: 225.0898
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 224.082524
NUM PEAKS: 7
154.06519   0.12029637550824271     "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
167.07303   0.10978550169456537
168.08078   0.21080630178661167     "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
196.07574   0.12338601742449751     "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
224.08197   0.10177629029774606     "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
225.0898    1.0         "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"
226.09306   0.15135353726774808

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H22O
INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N
SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Enzacamene
RETENTION_TIME: None
RETENTION_INDEX: 2079.0
PRECURSOR_MZ: 254.16666
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 253.15938400000002
NUM PEAKS: 47
77.03863    0.10750379130130198     "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
79.0543     0.12754096794608988     "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
91.05433    0.26903710897851796     "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"
93.07002    0.14613526089327436     "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
95.08562    0.1446684949827451      "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
105.06999   0.4102984082505085      "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    0.1765154259193657      "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"
108.09341   0.11665266903631291     "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
115.05432   0.5723412131368093      "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   0.13786405448328842     "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   0.10415630112286205     "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"
119.08562   0.138090935506084       "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"
128.06213   1.0         "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.06993   0.39532227056159025     "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
141.06995   0.4838994081191563      "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
142.07779   0.2048178384209081
143.0856    0.4794692576214112      "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
144.08899   0.10577233086417788
145.06488   0.1487065791516242      "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"
148.0883    0.1420135889791548
149.09615   0.2396460656044389      "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"
152.06206   0.15114853542329232
153.0699    0.23051509952912236     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07773   0.16321701368848837
155.08554   0.9447285985519418      "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
156.08894   0.1968252578283904
157.06482   0.42341969406885244     "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
165.06993   0.23625877173778922     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
167.08554   0.1359455167115785      "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
168.09334   0.17194198214406547
169.10121   0.7571218749129295      "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
170.10907   0.39231510191734364
171.08046   0.3553573774145912      "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
172.0883    0.19704815848236498
181.10112   0.15646829835252535     "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
183.11685   0.5642292214796623      "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
184.12019   0.15269888907906207
196.12472   0.12664140459254955
197.09608   0.16433549732718233     "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
198.14032   0.13762125198520894
211.11182   0.14884390187594781     "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   0.559430886865977       "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   0.17141458327528628
226.17166   0.20477604454828785
239.14314   0.5064223250926431      "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"
254.16666   0.7362627521066102      "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   0.14387640158737108

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H24ClN3O
INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
RETENTION_TIME: None
RETENTION_INDEX: 2652.8
PRECURSOR_MZ: 357.16022
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 356.152944
NUM PEAKS: 5
286.07428   0.15667368831992712     "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"
342.13669   1.0         "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   0.1996039136905972
344.13367   0.3198490480102153
357.16022   0.159671581823949       "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H25N3O
INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Octrizole
RETENTION_TIME: None
RETENTION_INDEX: 2571.9
PRECURSOR_MZ: 323.19928
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 322.192004
NUM PEAKS: 2
252.11322   1.0         "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   0.1670269056972615

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl4O
INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N
SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzofuran
RETENTION_TIME: None
RETENTION_INDEX: 2336.9
PRECURSOR_MZ: 303.90103
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 302.893754
NUM PEAKS: 8
170.99954   0.19919000508114892     "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
240.93722   0.29709477837223897     "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
242.93437   0.2828107720357474
303.90103   0.7789640433989897      "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   0.10288131033864363
305.8981    1.0
306.90143   0.12576441402397107
307.89508   0.46875093403473117

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2425.2
PRECURSOR_MZ: 391.80484
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 390.797564
NUM PEAKS: 21
125.96446   0.11282658898725292
126.96298   0.1199426027777634
160.93324   0.13390558087955035
161.93175   0.23494918241727158
162.93025   0.12158276979540167
251.92938   0.35280837640712015
253.92644   0.3996574793168213
255.92352   0.1306959585663802
321.86697   0.491777606459947
323.86395   1.0
325.86102   0.6214128891947315
327.85797   0.19367768217322992
356.83582   0.224406237118825       "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   0.47524141154394733
360.82993   0.37889927718822597
362.827     0.10215084362533826
391.80484   0.3062645411757807      "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   0.7375525810640907
395.7988    0.7633709830136646
397.79581   0.39858128139988513
399.79297   0.12039964195723148

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H7Cl3
INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,4,6-Trichlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 1796.7
PRECURSOR_MZ: 255.96082
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 254.95354400000002
NUM PEAKS: 11
150.04637   0.22973341862993868
151.05412   0.1124176398547218      "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
186.02303   0.7829112525582804
187.02635   0.10474341635793466
188.02004   0.25713584178008586
220.99202   0.10210375606350011     "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"
255.96082   1.0         "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    0.14152387093300553
257.95782   0.9481686568268648
258.96121   0.12526467156016707
259.9549    0.30203451651377566

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H2Cl8
INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2473.0
PRECURSOR_MZ: 425.76611
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 424.75883400000004
NUM PEAKS: 32
143.94353   0.19917683692724733
155.08545   0.17406773422757627
165.06982   0.11842331263254445
167.08545   0.10563069247352032
169.10109   0.4058375056230976
177.91374   0.15695306977314818
179.9108    0.2274249426005877
181.10103   0.10125548434588039
183.11674   0.29783547254467807
190.1676    0.4896651847005007
197.13242   0.11088573281376884
199.14803   0.18079266689645906
214.87974   0.10051352756632334
225.16374   0.2224999853945516
226.16644   0.15015978360567625
281.22656   0.11646851941648312
285.89044   0.19120109365597743
287.88751   0.2607399704385724
289.88458   0.12792737002611454
309.2576    0.2491695342030391
337.289     0.11788583213081807
355.82809   0.28559376989992347
357.82507   0.5160099083362057
359.82217   0.3801103003464412
361.81924   0.10720983355630985
365.3201    0.16967091003627993
425.76611   0.10762696516308444     "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"
427.76276   0.8192248596416407
428.76608   0.11426543357734169
429.75974   1.0
431.75684   0.6385268360509204
433.7536    0.14203798585024158

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10Cl12
INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Mirex
RETENTION_TIME: None
RETENTION_INDEX: 2586.7
PRECURSOR_MZ: 512.64551
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 511.63823399999995
NUM PEAKS: 10
234.84367   0.43369352460900384
236.84068   0.6650499295086983
238.83771   0.44043433768188295
240.83473   0.13064329351758183
269.81265   0.5226724328502642
271.80963   1.0
273.80661   0.7510671782837015
275.80356   0.33307352323284967
331.80939   0.1291652453726816
333.80643   0.10356789930065016

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: beta-Hexachlorocyclohexane
RETENTION_TIME: None
RETENTION_INDEX: 1775.6
PRECURSOR_MZ: 271.0274
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 270.020124
NUM PEAKS: 15
82.94498    0.12358550079761353     "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
84.98396    0.16178388108625344     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
86.99962    0.10403278897407038     "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
108.96066   0.32232231081818785     "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
110.95768   0.2529851482736695
145.96838   0.1612639644827754
146.9762    0.10685685304298619     "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
147.96541   0.10292187634679262
172.96669   0.1162758131348273
180.93718   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
182.93419   0.970081435279627
184.93121   0.31443599291954033
216.91392   0.3749595571839558      "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"
218.91092   0.48447220719713485
220.90796   0.24157583949292516

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane
RETENTION_TIME: None
RETENTION_INDEX: 1732.4
PRECURSOR_MZ: 281.05096
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 280.043684
NUM PEAKS: 12
84.98394    0.11674729921669122     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
108.96063   0.16541309679560318     "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   0.14710256941891034
145.96834   0.14364803519859948
147.96538   0.10023135935718985
172.96664   0.10793759803436878
180.93713   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
182.93413   0.9569332500243296
184.93117   0.30277119313032647
216.91385   0.2545604316360098      "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"
218.91086   0.3215038755594743
220.9079    0.16083102367457688

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Lindane
RETENTION_TIME: None
RETENTION_INDEX: 1798.0
PRECURSOR_MZ: 281.05078
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 280.043504
NUM PEAKS: 13
84.98393    0.12743808552662747     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
108.96062   0.204934009242788       "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
110.95764   0.1805441408131234
145.96832   0.1555417745473629
146.97615   0.10705343847465693     "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
147.96536   0.10372616589365341
172.96664   0.10761468791065139
180.93712   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
182.93411   0.9626849076540578
184.93114   0.3142059273939285
216.91383   0.2599034801934369      "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"
218.91086   0.340640567260198
220.9079    0.16171462447585847

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: delta-Hexachlorocyclohexane
RETENTION_TIME: None
RETENTION_INDEX: 1842.6
PRECURSOR_MZ: 281.05093
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 280.043654
NUM PEAKS: 11
84.98393    0.13729176478711852     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
108.96062   0.21056893250811184     "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   0.1600108917772944
145.96832   0.14426211140229678
147.96533   0.10273773160498025
180.93712   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
182.93413   0.9922244956853058
184.93115   0.3100645363861578
216.91385   0.308632580354543       "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"
218.91084   0.3884841603462439
220.9079    0.1853256752152787

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6H6Cl6
INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: epsilon-Hexachlorocyclohexane
RETENTION_TIME: None
RETENTION_INDEX: 1865.9
PRECURSOR_MZ: 281.05087
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 280.043594
NUM PEAKS: 12
84.98395    0.11514677109813332     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
108.96065   0.15902631880748616     "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   0.13881215139284905
145.96837   0.17433819772737866
147.96539   0.1158377700799888
172.96669   0.12468671727985782
180.93716   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
182.93417   0.9604029329413964
184.9312    0.3096467440121301
216.9139    0.19383878522112022     "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"
218.91093   0.24660810379845877
220.90796   0.1192696278694617

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6HCl5
INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Pentachlorobenzene
RETENTION_TIME: None
RETENTION_INDEX: 1554.6
PRECURSOR_MZ: 247.85138
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 246.84410400000002
NUM PEAKS: 7
107.97605   0.12669927202096
214.87953   0.12106185804651452
242.88576   0.10591030358100334
247.85138   0.624426461427925       "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"
249.84834   1.0
251.84531   0.6362565602567671
253.84238   0.2065958379626832

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C6Cl6
INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N
SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Hexachlorobenzene
RETENTION_TIME: None
RETENTION_INDEX: 1744.5
PRECURSOR_MZ: 281.81253
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 280.805254
NUM PEAKS: 13
141.9371    0.2369626242602266
143.93411   0.14496105624974515
176.90585   0.10266443391796096     "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3"
178.90289   0.10278381055486786
211.87474   0.1600980795817937
213.87176   0.19777157033881917
246.84361   0.17558165690825692     "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   0.2867803035784051
250.83769   0.1798511968576649
281.81253   0.5143492690729664      "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"
283.80948   1.0
285.80646   0.7967881436308124
287.8035    0.34329247999536966

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H8Cl4
INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N
SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethylene
RETENTION_TIME: None
RETENTION_INDEX: 2107.7
PRECURSOR_MZ: 315.93729
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 314.930014
NUM PEAKS: 8
176.0619    0.256180944368024       "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
210.02303   0.11865352352312271
245.99974   1.0
247.00301   0.15529878980233494
247.99667   0.6509146315878063
249.99373   0.10951290221335282
315.93729   0.1631848677457494      "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"
317.9343    0.2064044831477943

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H10Cl4
INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N
SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethane
RETENTION_TIME: None
RETENTION_INDEX: 2185.6
PRECURSOR_MZ: 301.05832
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 300.051044
NUM PEAKS: 9
165.06973   0.584350598804732       "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
176.0619    0.1298604133102326      "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
199.03073   0.2838833840803587      "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    0.19955104110719868
201.02777   0.12001706628696929     "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2"
212.03862   0.12325646716197533
235.00748   1.0         "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   0.11034039904287411
237.00444   0.6310846305365071

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H9Cl5
INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N
SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,4'-Dichlorodiphenyltrichloroethane
RETENTION_TIME: None
RETENTION_INDEX: 2336.2
PRECURSOR_MZ: 321.92813
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 320.920854
NUM PEAKS: 11
165.06979   0.5551509838832829      "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
176.06195   0.14979188815851882     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
199.03081   0.17841016698884507     "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   0.15635927820898882
212.0387    0.18236225921782026
235.00755   1.0         "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   0.13846487141545197
237.00452   0.6377077382407667
239.00159   0.1082383923418258
245.9997    0.16072943195798148
247.99672   0.10828610184921679

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl4O2
INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N
SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin
RETENTION_TIME: None
RETENTION_INDEX: 2339.3
PRECURSOR_MZ: 319.89587
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 318.888594
NUM PEAKS: 11
121.0647    0.11712516374895796
193.96837   0.2691090071851058
195.96542   0.19488607042197612
256.93222   0.26022686673812073     "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O"
258.92932   0.2220386249057203
260.9263    0.15915902504862847     "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2"
284.92712   0.11099202095986661     "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   0.10528561787940137
319.89587   0.34044400778055656     "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"
321.89291   1.0
323.88989   0.38846711126989797

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H7Cl3
INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,4,4'-Trichlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 1905.2
PRECURSOR_MZ: 255.96072
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 254.95344400000002
NUM PEAKS: 9
150.04633   0.19675424064870714
151.05411   0.10741867997880139     "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
186.02295   0.6615747380748548
188.01996   0.21788215870051034
255.96072   1.0         "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   0.12984992347004956
257.9577    0.9656694610290221
258.96109   0.11713529679908387
259.95474   0.3100617428074818

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,2',4,5,5'-Pentachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2135.0
PRECURSOR_MZ: 323.88284
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 322.875564
NUM PEAKS: 14
126.97234   0.1139760053801036
127.97086   0.1285862154467484
184.00738   0.2651781445777974
253.94518   0.8670228279793929
255.94218   0.825204831033351
257.93924   0.26642082185720606
288.91412   0.2570604940561985      "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"
290.91113   0.35259211821957104
292.9082    0.15617864584076604
323.88284   0.5617695117948425      "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"
325.87982   1.0
326.88315   0.10120138105975197
327.8768    0.6270619122201133
329.87387   0.20061377955846046

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3',4,4',5-Pentachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2262.5
PRECURSOR_MZ: 323.88257
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 322.875294
NUM PEAKS: 9
184.00722   0.1787996380990768
253.94498   0.47230986265774205
255.94197   0.4243421250101838
257.93903   0.1311869406937006
323.88257   0.6252434469776557      "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"
325.87955   1.0
326.88287   0.12558926817973268
327.87649   0.5884716975468778
329.87357   0.1991025371655954

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2356.3
PRECURSOR_MZ: 357.84372
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 356.83644400000003
NUM PEAKS: 17
143.95274   0.14435782636369077
144.95125   0.1882991243292841
217.96837   0.31862367315063145
219.96539   0.2029870242125643
287.9061    0.6930703722038771
289.90311   0.8783236590668821
290.90637   0.11433919108504711
291.90015   0.3660049117831417
322.87479   0.14695576433353946     "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"
324.87183   0.23626033538665936
326.86887   0.14854607954961016
357.84372   0.5304308720621329      "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"
359.84067   1.0
360.84402   0.12931632161480763
361.83768   0.7826022174954016
362.8411    0.10219905959239332
363.83466   0.329890068176227

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2293.5
PRECURSOR_MZ: 367.8283
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 366.821024
NUM PEAKS: 20
108.98398   0.11944395091132891     "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
143.95279   0.170697498347331
144.95128   0.20731272018913255
145.9498    0.1502604254202101
217.96841   0.365750055622516
219.96542   0.22967257145692577
287.90616   0.7727412056400431
288.90942   0.10509454227071119
289.90314   0.9974253577848313
290.90637   0.12727472080698266
291.90021   0.4722331599831612
293.89728   0.10716337973611718
322.87488   0.22668296126271914     "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"
324.87186   0.3732330847527079
326.8689    0.23192468311172362
357.84375   0.5179800783357102      "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"
359.84073   1.0
360.84415   0.1242162827512577
361.83774   0.771675974434451
363.83472   0.3284025373471181

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2504.8
PRECURSOR_MZ: 391.80481
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 390.797534
NUM PEAKS: 23
125.96443   0.10519364740534816
126.96295   0.1039246591209955
160.93321   0.14225803382314006
161.93175   0.23561916699761715
162.93027   0.11483723441223193
251.92937   0.3757637716772571
253.92639   0.3709422367288854
255.92346   0.10128636318506751
321.86694   0.6255620987225311
323.86392   1.0
324.8671    0.12798475972994441
325.86096   0.5885220164813344
327.85797   0.1862573843328038
356.83578   0.16020175569234843     "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"
358.83282   0.267397136450887
360.82986   0.2275734503243315
391.80481   0.4156872600608949      "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"
393.80167   0.8739450953137411
394.80502   0.12031911900979614
395.79871   0.784703261517077
396.80212   0.11182765339555202
397.79572   0.4226051595181361
399.79269   0.11401968328038126

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6Cl4
INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,2',5,5'-Tetrachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 1967.4
PRECURSOR_MZ: 289.92169
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 288.914414
NUM PEAKS: 14
109.99176   0.11956254866316096
150.04626   0.23743404372439317
184.00725   0.11146855820268203
219.98395   1.0
220.98724   0.1299549538186953
221.98093   0.6463700995601327
223.97798   0.10699687266493904
254.95282   0.4269302843638292      "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"
256.94983   0.41247469795907615
258.94696   0.12808340158087655
289.92169   0.6797940185442729      "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"
291.91867   0.872578333324925
292.92203   0.11318539732402363
293.91571   0.41955968983383474

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6Cl4
INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3',4,6-Tetrachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 1958.0
PRECURSOR_MZ: 289.92172
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 288.914444
NUM PEAKS: 10
149.02322   0.186950241809456
150.04628   0.17970502020472892
219.98398   0.6878177968060808
220.98724   0.10715940930064821
221.98097   0.4227938932709468
289.92172   0.8007852565584458      "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   0.11325929556235725
291.9187    1.0
292.92203   0.14498303172651028
293.91571   0.4723283060392258

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H6Cl4
INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3',5',6-Tetrachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 1964.7
PRECURSOR_MZ: 289.92172
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 288.914444
NUM PEAKS: 10
150.04626   0.18666041219279686
219.98396   0.7420163556850798
220.98727   0.10269741878905546
221.98094   0.48662445791189646
254.9529    0.1141148796956125      "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"
256.94998   0.11130339958627042
289.92172   0.7911178382696651      "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"
291.9187    1.0
292.92203   0.13254535673106965
293.91568   0.4014158193858514

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N
SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,2',3,4',5-Pentachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2134.2
PRECURSOR_MZ: 323.88272
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 322.875444
NUM PEAKS: 19
108.98399   0.10010905345871565     "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"
126.97229   0.144272806202161
127.9708    0.14053400754928005
184.00729   0.3294525483551339
186.00435   0.10871169991761895
217.96838   0.10513255513723739
253.94508   1.0
254.94836   0.13549704571376575
255.94206   0.9678750919777395
256.9454    0.12237433538074367
257.93912   0.3051480788358078
288.914     0.4082757165290239      "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"
290.91101   0.5182461418930295
292.90805   0.24761612065216854
323.88272   0.611410470123654       "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"
325.87967   0.971118588277785
326.883     0.12489663961157653
327.87665   0.6057319947617469
329.87372   0.19973815019105043

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N
SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3,3',4,5-Pentachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2258.7
PRECURSOR_MZ: 323.88266
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 322.875384
NUM PEAKS: 8
184.00726   0.2184289123482352
253.94501   0.5555143003416603
255.94203   0.5326602426570348
257.93909   0.16377894634762327
323.88266   0.6293139761323833      "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"
325.87961   1.0
327.87656   0.6337241179947721
329.87363   0.20111698346967805

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H5Cl5
INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N
SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 3,3',4,5,5'-Pentachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2316.2
PRECURSOR_MZ: 323.88278
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 322.87550400000003
NUM PEAKS: 9
184.00734   0.17586729353059583
253.9451    0.46088696200599566
255.94211   0.44144316841605397
257.93915   0.13953787833547612
323.88278   0.627164070596918       "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"
325.87973   1.0
326.88306   0.127401931547596
327.87665   0.6277911537364534
329.87369   0.20088246943049248

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N
SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3',4,4',5',6-Hexachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2305.4
PRECURSOR_MZ: 357.84381
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 356.83653400000003
NUM PEAKS: 13
143.95281   0.12186479809128566
144.95129   0.15084134008401126
145.94981   0.11475556872011321
217.96841   0.2681144200349916
219.96544   0.16696852719929164
287.90616   0.5579816661635268
289.90314   0.7099100408384966
291.90018   0.3437775651435183
357.84381   0.523764169746294       "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"
359.84076   1.0
360.84412   0.1268884227519468
361.83771   0.785287662262603
363.83475   0.3267529677769785

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N
SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3,3',4,5,6-Hexachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2357.8
PRECURSOR_MZ: 357.84369
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 356.836414
NUM PEAKS: 15
143.95274   0.15132014320375844
144.95126   0.12949638913900952
217.96834   0.35604153693235996
219.96535   0.22503870916652924
287.90607   0.6502192352411409
288.90939   0.1014972467115987
289.90305   0.8121455160810562
290.9064    0.11906080693812211
291.90012   0.3805620953764327
357.84369   0.5513754220069388      "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"
359.84064   1.0
360.84399   0.14428620619443422
361.83758   0.783697090151979
362.841     0.10949574069734469
363.8346    0.31273539429709135

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N
SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3,3',4',5',6-Hexachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2356.1
PRECURSOR_MZ: 357.84381
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 356.83653400000003
NUM PEAKS: 14
143.95281   0.11765425970710866
144.95131   0.15066335395025868
145.9498    0.10964891075316306
217.9684    0.2721105823389672
219.96542   0.17258976047659536
287.90616   0.548282176898278
289.90314   0.7180832290813438
291.90018   0.3425441019963851
357.84381   0.5181126563536642      "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"
359.84076   1.0
360.84412   0.12112084102657891
361.83771   0.7953391578255142
362.8411    0.10102257339307637
363.83472   0.3337230947178776

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H4Cl6
INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N
SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3,3',4',5,6-Hexachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2360.8
PRECURSOR_MZ: 357.84372
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 356.83644400000003
NUM PEAKS: 11
143.95276   0.10194138585975374
144.95126   0.11834447359393176
217.96837   0.2343739216884521
219.96538   0.18259496392875968
287.9061    0.5451058033039716
289.90308   0.6357453589470978
291.90015   0.27893575588576824
357.84372   0.4677077884474014      "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"
359.8407    1.0
361.83765   0.7728497029986188
363.83469   0.3310555226054107

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H3Cl7
INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N
SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl
RETENTION_TIME: None
RETENTION_INDEX: 2504.6
PRECURSOR_MZ: 391.8049
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 390.797624
NUM PEAKS: 14
160.93323   0.11466256087968972
161.93172   0.1511312870266689
162.93024   0.11911991420769333
251.92937   0.3115512336518687
253.92639   0.30397417964981344
321.86694   0.4805559537785768
323.86392   0.8262286041228353
325.86093   0.5315069749300312
327.858     0.16546971051123657
391.8049    0.3772814681212785      "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"
393.8017    1.0
395.79868   0.9570116096002315
397.79565   0.5034961290569777
399.79269   0.15857337571287303

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H24O3
INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Prallethrin
RETENTION_TIME: None
RETENTION_INDEX: 2097.0
PRECURSOR_MZ: 286.00912
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 285.001844
NUM PEAKS: 10
77.03854    0.2490465293668955      "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
79.05421    0.4322654462242563      "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
81.06987    0.8927383676582761      "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05422    0.17621662852784134     "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"
93.06988    0.1086651411136537      "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"
95.08552    0.21961098398169338     "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"
103.05421   0.19533943554538521     "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"
105.06987   0.26085430968726164     "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"
123.11674   1.0         "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   0.10585812356979404

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H24O3
INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Prallethrin
RETENTION_TIME: None
RETENTION_INDEX: 2102.2
PRECURSOR_MZ: 299.06155
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 298.054274
NUM PEAKS: 9
77.03857    0.25578856152512996     "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
79.05423    0.49189774696707106     "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    0.8716031195840555      "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05425    0.18207105719237435     "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"
95.08554    0.2644887348353553      "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"
103.05423   0.19050259965337954     "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"
105.0699    0.22903812824956674     "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"
123.11678   1.0         "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   0.12684575389948008

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H26O3
INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N
SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Resmethrin
RETENTION_TIME: None
RETENTION_INDEX: 2394.5
PRECURSOR_MZ: 338.18805
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 337.180774
NUM PEAKS: 15
71.08552    0.11941837275072957     "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
79.05422    0.13118162048878323     "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
81.06989    0.5417009385809738      "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.0855     0.13361539588286328     "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"
85.10119    0.1362745208504693      "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"
91.05424    0.20537233383285822     "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
95.08553    0.15193631621052156     "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"
115.05422   0.270211039875607       "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"
123.11678   0.47303128978828407     "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"
128.06203   1.0         "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   0.1748938040134759      "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"
141.06978   0.21640882919629076     "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"
143.08548   0.7566393618100078      "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"
171.08034   0.22246509898480016     "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   0.12959853973476354

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H26O3
INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N
SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Resmethrin
RETENTION_TIME: None
RETENTION_INDEX: 2407.6
PRECURSOR_MZ: 326.96612
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 325.958844
NUM PEAKS: 12
79.05426    0.14477662959164891     "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
81.06992    0.5882551953231137      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05428    0.2173998404810111      "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
95.08557    0.12247026548517438     "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"
115.05426   0.2763622658708247      "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"
123.11682   0.5740352168844715      "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"
128.06206   1.0         "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   0.1784929837939225
141.06987   0.21189205297432795     "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"
143.08553   0.6698412698412698      "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"
171.08035   0.19726012989403383     "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   0.1101943151639452

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H25NO4
INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N
SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Tetramethrin
RETENTION_TIME: None
RETENTION_INDEX: 2448.8
PRECURSOR_MZ: 327.03519
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 326.027914
NUM PEAKS: 3
135.04404   0.11607213506261824     "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"
164.07051   1.0         "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   0.10446204421042031

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H25NO4
INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N
SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Tetramethrin
RETENTION_TIME: None
RETENTION_INDEX: 2468.0
PRECURSOR_MZ: 327.03525
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 326.02797400000003
NUM PEAKS: 7
79.05426    0.15483202084206685     "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
81.06992    0.19882971728029697     "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
107.04917   0.18171135304251004     "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
123.11681   0.17848686661427257     "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"
135.04407   0.1242956593195492      "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"
164.07054   1.0         "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   0.1358851419432427

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C23H22ClF3O2
INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Bifenthrin
RETENTION_TIME: None
RETENTION_INDEX: 2464.2
PRECURSOR_MZ: 355.06982
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 354.062544
NUM PEAKS: 6
165.06984   0.621564578609167       "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   0.7657504519268457      "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   0.1262454620172233
179.08542   0.10610962100334094     "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
181.10103   1.0         "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   0.13922533078281138

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H23NO3
INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Fenpropathrin
RETENTION_TIME: None
RETENTION_INDEX: 2481.2
PRECURSOR_MZ: 349.16678
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 348.159504
NUM PEAKS: 11
97.1012     0.3281252992326541      "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"
125.09609   0.17618566686926293     "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"
141.06982   0.11818114927513881     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
152.06195   0.18774978052072278
153.06973   0.1101055214031353      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
180.08066   0.17173207703495844     "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   1.0         "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   0.1425798869291145
209.08347   0.16276643675519417
210.06744   0.129631365529003       "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"
265.0733    0.25570973701796457

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C23H26O3
INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Phenothrin
RETENTION_TIME: None
RETENTION_INDEX: 2517.1
PRECURSOR_MZ: 344.97644
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 343.96916400000003
NUM PEAKS: 16
79.05424    0.18103173233329672     "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
81.06992    0.7301574848451564      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
89.03856    0.10629573258435193     "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
91.05427    0.11011386400129712     "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
95.08556    0.14984335200556506     "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"
115.05421   0.12745759520484537     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
123.1168    0.8356111363909766      "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   0.10623296878023777
153.06979   0.2483772941477983      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07768   0.10013441914714451
155.08546   0.15347842232717726     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
165.06982   0.2071205535767523      "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
168.05693   0.23700135465210545
181.06467   0.11844575899745284     "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
183.08037   1.0         "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   0.26381718995988346

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C23H26O3
INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Phenothrin
RETENTION_TIME: None
RETENTION_INDEX: 2532.4
PRECURSOR_MZ: 344.97592
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 343.968644
NUM PEAKS: 15
79.05424    0.2212694825617967      "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
81.0699     0.7819770286326678      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05425    0.11592502853947767     "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
95.08554    0.1661335414579596      "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"
115.05424   0.10376954080562868     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
123.1168    1.0         "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   0.1092339771218228
153.06978   0.24717983365561588     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
154.07761   0.10073270740628568
155.08539   0.15112876546373738     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
165.06981   0.20661999394264147     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
168.0569    0.24452042028749155
181.06467   0.14259837383221116     "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
183.08034   0.9423153088087971      "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   0.260331290916292

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C24H25NO3
INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Cyphenothrin
RETENTION_TIME: None
RETENTION_INDEX: 2652.8
PRECURSOR_MZ: 375.18237
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 374.175094
NUM PEAKS: 14
77.03858    0.11206461383139828     "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    0.25956270432987727     "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
81.0699     0.9871316776391426      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05426    0.1196312613810255      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06992    0.10701137243604822     "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"
95.08556    0.229211541053622       "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"
121.10117   0.26194132214149607     "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
123.11679   1.0         "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   0.10449796628177106
152.06197   0.2242058720145043
153.06972   0.1266376122905825      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
180.08072   0.11234476215143338     "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   0.6705297181866475      "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"
209.08353   0.10903319757592415

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C24H25NO3
INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Cyphenothrin
RETENTION_TIME: None
RETENTION_INDEX: 2656.7
PRECURSOR_MZ: 365.31995
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 364.312674
NUM PEAKS: 14
77.03859    0.11065027172558209     "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    0.24311649299496435     "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
81.06992    0.9506375579598145      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05428    0.11884878097422347     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06995    0.10080333549384254     "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"
95.08556    0.22104190556912798     "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"
121.10118   0.2527234880590318      "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
123.11681   1.0         "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   0.101638455402104
152.06198   0.22234132721743033
153.06979   0.10410018946003889     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
180.08069   0.10850638181183626     "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   0.646750511043526       "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"
209.08356   0.10535286932243107

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C26H23F2NO4
INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Flucythrinate_isomer1
RETENTION_TIME: None
RETENTION_INDEX: 2833.7
PRECURSOR_MZ: 451.1593
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 450.152024
NUM PEAKS: 8
107.0492    0.28126786850934826     "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
152.06204   0.11462277891057385
157.04596   1.0         "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"
181.06477   0.45840211023723987     "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"
184.03307   0.19032996731074214
199.0929    0.4239705041481913      "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"
225.04298   0.32955195218521754
225.07846   0.32934562147349794

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C26H23F2NO4
INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Flucythrinate_isomer2
RETENTION_TIME: None
RETENTION_INDEX: 2862.3
PRECURSOR_MZ: 451.15881
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 450.151534
NUM PEAKS: 7
107.04916   0.2662992801291935      "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
157.04588   1.0         "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"
181.06467   0.33440143061777505     "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"
184.03294   0.1652637245330876
199.0928    0.3905677764294773      "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"
225.04286   0.23083127286661861
225.07837   0.2601808344662099

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C25H22ClNO3
INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Fenvalerate
RETENTION_TIME: None
RETENTION_INDEX: 2945.0
PRECURSOR_MZ: 419.1279
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 418.120624
NUM PEAKS: 13
115.05422   0.13834418866958106     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
125.01525   1.0         "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   0.1006623852114002
127.01228   0.32405119542549976
141.06985   0.11812908078993653     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
152.00226   0.2683253513372186
152.06195   0.11785334721816951
167.06209   0.18376884067864369     "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"
169.06471   0.14544544356965217     "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"
181.06465   0.42773326480149415     "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"
209.08351   0.10335101062154273
225.04283   0.5379544138341512      "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
225.07832   0.5269313173550636

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C25H22ClNO3
INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Fenvalerate
RETENTION_TIME: None
RETENTION_INDEX: 2965.3
PRECURSOR_MZ: 419.12869
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 418.121414
NUM PEAKS: 8
125.01526   1.0         "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"
127.01229   0.2448858925616286
141.06985   0.12025130391985228     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
167.06207   0.1791068933510823      "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"
169.03462   0.11994080748890966
181.06467   0.3667458322460453      "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"
225.04283   0.49084531001747367     "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
225.07834   0.28912502766391074

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Br2NO3
INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Deltamethrin
RETENTION_TIME: None
RETENTION_INDEX: 3045.5
PRECURSOR_MZ: 489.12466
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 488.117384
NUM PEAKS: 15
77.03859    0.17871327345759805     "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
91.05428    0.34011824705510674     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
92.0621     0.11608069684524078     "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
93.06994    0.2044274946969355      "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
147.06555   0.10369183553730198     "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
171.98817   0.5830888658211851
180.08067   0.19115855034526336     "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"
181.0647    1.0         "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   0.10088233966692242
191.00095   0.10227016292819426
207.03229   0.4587263618720946
229.00143   0.11325991785891591
252.90463   0.28197635058897863
254.90257   0.10021663582614974     "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O"
266.99918   0.15253644446450332     "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11Cl3NO4P
INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N
SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Chlorpyrifos oxon
RETENTION_TIME: None
RETENTION_INDEX: 1968.1
PRECURSOR_MZ: 307.92197
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 306.914694
NUM PEAKS: 19
97.97922    0.13879261662477438     "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
98.98415    0.24827355840742915     "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
106.94496   0.15296032598465303     "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
108.94201   0.11051071667164945
109.0049    0.43091834512591676     "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True"
168.92459   0.2433996596944632      "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P"
170.9216    0.24906342158393405
196.91951   0.5189364160142913      "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"
198.91653   0.4678573669505007
200.91356   0.15024009625996096
241.91696   1.0         "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P"
243.91408   0.6419760605020429      "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO"
245.9111    0.10030524151727549
269.94836   0.7031406288639627      "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"
271.94546   0.4550128629587389      "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P"
277.89368   0.13607976879892814     "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   0.13491527425599686     "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P"
297.97955   0.3228122820032997      "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"
299.97653   0.20004023134870982

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C23H19ClF3NO3
INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: lambda-Cyhalothrin
RETENTION_TIME: None
RETENTION_INDEX: 2585.3
PRECURSOR_MZ: 449.1003
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 448.093024
NUM PEAKS: 8
141.05103   0.4631929584399054      "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
152.062     0.12213888588685952     "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
161.05722   0.14425399570109393     "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"
180.08073   0.15807774055261356     "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    1.0         "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   0.1305368829328626
197.03386   0.2771608007012741      "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"
209.08357   0.1316406690923064

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H14ClF7O2
INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Tefluthrin
RETENTION_TIME: None
RETENTION_INDEX: 1811.8
PRECURSOR_MZ: 383.08758
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 382.080304
NUM PEAKS: 5
127.03537   0.168334265377461       "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
141.051     0.2939479080255476      "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
161.05719   0.1010266564620506      "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"
177.03206   1.0         "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"
197.03381   0.1809211974993059      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H12Cl2F4O2
INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Transfluthrin
RETENTION_TIME: None
RETENTION_INDEX: 1902.5
PRECURSOR_MZ: 338.04614
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 337.038864
NUM PEAKS: 6
91.05428    0.47580434751839906     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
127.03094   0.44154265093458106     "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"
129.02795   0.14968665704040918     "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2"
143.01034   0.17482552964667433     "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"
163.01645   1.0         "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"
165.00458   0.14328053134377622

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C21H20Cl2O3
INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Permethrin
RETENTION_TIME: None
RETENTION_INDEX: 2686.3
PRECURSOR_MZ: 375.05478
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 374.047504
NUM PEAKS: 9
91.05429    0.15175561626672698     "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
127.03095   0.19163763551255503     "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"
153.06985   0.14876642246854715     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.08548   0.12241669131849583     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
163.00758   0.10724868185219344     "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"
165.06987   0.14995319052673708     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
168.05693   0.15806323629213287
183.08038   1.0         "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   0.1565472358048967

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C21H20Cl2O3
INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Permethrin
RETENTION_TIME: None
RETENTION_INDEX: 2701.9
PRECURSOR_MZ: 375.05478
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 374.047504
NUM PEAKS: 10
91.05429    0.19547604416885464     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
127.03095   0.24765841759305812     "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"
129.02797   0.11401085600432005
153.06985   0.16680399605236207     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.08548   0.12323892519970951     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
163.00758   0.14838509952889037     "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"
165.06987   0.16623745414595087     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
168.05696   0.18142608420386197
183.0804    1.0         "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   0.15932582909707094

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H26O3
INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Allethrin
RETENTION_TIME: None
RETENTION_INDEX: 2071.8
PRECURSOR_MZ: 285.00964
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 284.002364
NUM PEAKS: 11
77.03857    0.168145974255276       "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05422    0.6805053505601087      "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
81.06988    1.0         "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05424    0.26549395750569654     "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"
93.0699     0.25041456402180784     "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"
95.08552    0.24526681221144556     "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"
105.06988   0.15652625174474785     "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"
108.05694   0.11944812283024946     "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"
121.06475   0.10535294608878232     "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"
123.11676   0.963381172231965       "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"
136.08823   0.19858511387089461     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H26O3
INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Allethrin
RETENTION_TIME: None
RETENTION_INDEX: 2075.1
PRECURSOR_MZ: 301.05789
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 300.050614
NUM PEAKS: 13
77.03854    0.18083572381843563     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.05421    0.7096404301339183      "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
81.06986    0.9422371872555185      "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
91.05421    0.4500184080136219      "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"
93.06988    0.2500076700056758      "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"
95.0855     0.24281703968460935     "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"
105.06985   0.1285608001349921      "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"
107.08549   0.13308610348371658     "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   0.12214867539001979     "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"
121.06473   0.1156138305542346      "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"
123.11674   1.0         "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   0.10184233536332817
136.08816   0.2136441730966881      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Cl2NO3
INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Cypermethrin_isomer1
RETENTION_TIME: None
RETENTION_INDEX: 2809.3
PRECURSOR_MZ: 415.03662
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 414.02934400000004
NUM PEAKS: 10
77.03856    0.12844251489996283     "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05423    0.2176794230367931      "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
93.06992    0.12353608819352901     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.07774    0.18497330476340743     "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
127.03088   0.26016531197035786     "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"
163.00751   0.1320587142515409      "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"
181.06467   1.0         "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   0.11046331122726834
209.08348   0.17916600925299145     "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"
285.00958   0.1042717468202385      "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Cl2NO3
INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Cypermethrin_isomer1
RETENTION_TIME: None
RETENTION_INDEX: 2817.3
PRECURSOR_MZ: 402.05316
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 401.045884
NUM PEAKS: 13
77.03857    0.10345761313158014     "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
91.05425    0.6526462377584507      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
127.03088   0.8703475665185968      "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"
129.02791   0.28804631641383044
152.06195   0.22009967312887233
153.06969   0.12444312635793356     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
163.00752   0.4781473434467819      "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"
165.00453   0.2950414874892816
180.08063   0.16545352563069365     "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   1.0         "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   0.1477689594924794
209.08368   0.20075818628430697
227.02203   0.12793748831451837     "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Cl2NO3
INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Cypermethrin_isomer2
RETENTION_TIME: None
RETENTION_INDEX: 2831.8
PRECURSOR_MZ: 415.03766
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 414.030384
NUM PEAKS: 11
77.03857    0.1779667495868692      "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
91.05426    0.24018042495133585     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
127.03088   0.6830566386149386      "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"
129.02792   0.23427015519603864
153.06978   0.17265632810524398     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
163.00751   0.39861093958586946     "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"
165.00459   0.2778120828261087
180.08069   0.1329369630034756      "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   1.0         "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"
207.03229   0.24093317572613987     "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
209.08345   0.15510782566762524     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H19Cl2NO3
INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Cypermethrin_isomer2
RETENTION_TIME: None
RETENTION_INDEX: 2841.7
PRECURSOR_MZ: 415.03699
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 414.029714
NUM PEAKS: 32
77.03857    0.1638127395021036      "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
79.05423    0.11922180239569097     "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
91.05426    0.755821743441327       "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
95.08554    0.12224991290832596     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
105.06989   0.12653750301471178     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
107.04913   0.3217836374842565      "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
109.10128   0.15277219497816008     "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
115.05424   0.20360693517699707     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.04948   0.16113299568561246     "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"
127.03089   1.0         "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     0.11873944850872256     "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02788   0.3515287938473082
133.06482   0.10603746281855454     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
141.06982   0.32775946619503177     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
152.06195   0.23750569445561004
153.06984   0.19398665487579386     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
155.08553   0.10367928826004234     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
157.04588   0.40600798563657314
163.00749   0.5632821502264383      "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"
165.00453   0.31369081115845326
168.0571    0.13203097783851864     "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   0.2486266312940483
169.06461   0.2514135648631991      "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"
180.08069   0.17898008950344346     "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   0.9590267170458504      "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   0.15290618216898463
197.05962   0.15931076989039847     "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"
199.0928    0.16102580593295282     "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO"
206.05988   0.1633571830533001      "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
209.08369   0.5056140632955489      "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"
225.04286   0.3618994024171289      "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
225.07803   0.1171851970951577      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H18Cl2FNO3
INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Cyfluthrin_isomer1
RETENTION_TIME: None
RETENTION_INDEX: 2764.2
PRECURSOR_MZ: 401.0545
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 400.047224
NUM PEAKS: 10
91.05431    0.547629697062182       "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
127.03095   0.5992138455790653      "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   0.20487899852135613
163.00761   0.36812443761543684     "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"
165.00465   0.1845884265861218
199.05534   0.4482869305774078      "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"
206.06009   1.0         "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   0.17336967675056172     "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"
227.0222    0.19764364156830966     "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
227.0398    0.12344834481343303     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H18Cl2FNO3
INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Cyfluthrin_isomer1
RETENTION_TIME: None
RETENTION_INDEX: 2779.2
PRECURSOR_MZ: 401.05386
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 400.046584
NUM PEAKS: 14
91.05428    0.6327636337242813      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
127.03091   0.8218831254776553      "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   0.1034852295093866      "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
129.02795   0.2641225871734332
163.00754   0.44051883509736695     "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"
165.00456   0.27428410405734854
170.05249   0.10751141035876986     "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
199.05527   0.6655366604473629      "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"
206.06003   1.0         "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   0.12467071134887732     "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   0.1544977520846053
226.04178   0.167887044919882       "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
227.02212   0.15232028418090915     "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
227.03966   0.13108356780250793     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H18Cl2FNO3
INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: cis-Cyfluthrin_isomer2
RETENTION_TIME: None
RETENTION_INDEX: 2787.2
PRECURSOR_MZ: 431.08688
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 430.079604
NUM PEAKS: 7
77.03859    0.13598754087228657     "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
91.05429    0.33235904135574207     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
163.00755   0.39504587291394494     "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"
206.06004   1.0         "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   0.24363942339629327     "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"
226.04187   0.14731737561170036     "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
227.03975   0.13536753688654665     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C22H18Cl2FNO3
INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: trans-Cyfluthrin_Isomer2
RETENTION_TIME: None
RETENTION_INDEX: 2793.6
PRECURSOR_MZ: 429.08887
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 428.081594
NUM PEAKS: 10
127.03092   0.48260238542693934     "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"
129.02791   0.2632063710622779
163.00755   0.2655880765867183      "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"
165.00456   0.196993096775394
170.05254   0.10753958655080662     "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
199.05522   0.3751930483970005      "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"
206.06003   1.0         "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    0.21181363154271254     "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   0.10978173901717433
226.04182   0.16675660085964683     "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H2Cl6O2
INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N
SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
RETENTION_TIME: None
RETENTION_INDEX: 2796.5
PRECURSOR_MZ: 389.813293457031
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 388.80601745703103
NUM PEAKS: 13
261.88931   0.184873825589
263.88635   0.2360031742993412
265.88342   0.11072761640426855
324.8526    0.25167248887400107     "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O"
326.84967   0.4096204000574245
328.84668   0.25662076693624286     "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2"
354.84448   0.1258583768004977
387.81625   0.528504091496387       "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"
389.81326   1.0
390.81659   0.12695881386482907
391.81024   0.8043642628128439
392.81351   0.10536101673286437
393.80704   0.33757158124770703

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12HCl7O2
INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
RETENTION_TIME: None
RETENTION_INDEX: 2956.7
PRECURSOR_MZ: 425.771240234375
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 424.763964234375
NUM PEAKS: 16
211.88673   0.11870125249586526
212.88522   0.10467431002328353
295.85001   0.16161239215508005
297.84705   0.26129508763621007
299.84409   0.17514624976024154
358.81348   0.2143645873220598      "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O"
360.81058   0.40865046197135146
362.80759   0.32697649682915814     "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2"
364.80456   0.1462915077844092
421.77728   0.44904631217281815     "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"
423.77426   1.0
424.77759   0.13174457647233725
425.77124   0.9570348204658515
426.77435   0.12390183668314844
427.76782   0.5087323103484505
429.7648    0.16278225107853617

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H12O
INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)CC=C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Estragole
RETENTION_TIME: None
RETENTION_INDEX: 1202.2
PRECURSOR_MZ: 148.08815
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 147.08087400000002
NUM PEAKS: 12
77.0386     0.2448678043679571      "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    0.13735712824658236     "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
91.05427    0.5273310814726836      "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"
103.05427   0.19756825159830083     "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"
105.06993   0.28634415391833234     "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"
115.05426   0.49127674269906446     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
116.06207   0.16214757793454446     "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   0.5735036306364669      "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"
121.06479   0.37853347038546437     "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"
133.06482   0.15498913507873804     "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"
147.08041   1.0         "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
148.08815   0.8900286027438449      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H12O2
INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benzyl benzoate
RETENTION_TIME: None
RETENTION_INDEX: 1776.6
PRECURSOR_MZ: 212.08305
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 211.075774
NUM PEAKS: 5
77.03856    0.30732997361585906     "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
91.05422    0.5078508892216427      "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
105.03348   1.0         "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"
167.08539   0.21308147171458564     "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
194.07245   0.418241401060209       "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H14O2
INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benzyl cinnamate
RETENTION_TIME: None
RETENTION_INDEX: 2110.2
PRECURSOR_MZ: 238.0988
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 237.09152400000002
NUM PEAKS: 11
77.03857    0.25530284412480553     "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
91.05424    0.8788962682936076      "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
103.05421   0.5969465451521284      "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   0.13535259199795555     "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
115.05421   0.3495743177168721      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
131.04913   0.7932030671435805      "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"
178.07758   0.22638491935402022     "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
191.0854    0.14728061355363228     "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
192.09318   1.0
193.09659   0.14063125529755255
193.10103   0.5960646715411162      "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H12O3
INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benzyl salicylate
RETENTION_TIME: None
RETENTION_INDEX: 1882.4
PRECURSOR_MZ: 228.07799
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 227.070714
NUM PEAKS: 1
91.05424    1.0         "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H16O
INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N
SMILES: CC1(C2CCC1(C(=O)C2)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Camphor
RETENTION_TIME: None
RETENTION_INDEX: 1156.5
PRECURSOR_MZ: 152.11949
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 151.11221400000002
NUM PEAKS: 6
79.04166    0.17295512443673125
81.06988    0.5005549937250594      "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
93.06992    0.28918492676187163     "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
95.08552    1.0         "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
108.09333   0.4561044864433972      "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   0.22366733227110377     "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H18O
INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N
SMILES: CC1(C2CCC(O1)(CC2)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Eucalyptol
RETENTION_TIME: None
RETENTION_INDEX: 1037.8
PRECURSOR_MZ: 154.13515
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 153.12787400000002
NUM PEAKS: 18
77.03862    0.11760568715361831     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.04168    0.3959208513702351
81.0699     0.5621251740091613      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
83.08554    0.10888754985718681     "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09339    0.2554923599808266      "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
91.05428    0.16958389177536887     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06993    1.0         "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
94.07328    0.12440949612156142
95.08556    0.1812670289520717      "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True"
96.09336    0.14810610956475198     "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False"
107.08556   0.10533055824225436     "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
108.09336   0.31074923958294093     "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
111.08046   0.40283157593591057     "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True"
121.10119   0.10458978088533957     "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
125.09611   0.32708022954855853     "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True"
136.1247    0.10420559890448972
139.11172   0.8219426795163298      "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True"
154.13515   0.12456164254845895     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H6O2
INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Coumarin
RETENTION_TIME: None
RETENTION_INDEX: 1446.8
PRECURSOR_MZ: 146.03621
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 145.02893400000002
NUM PEAKS: 4
89.0386     0.4870012773407293      "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    0.3448134504394033      "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False"
118.04131   1.0         "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False"
146.03621   0.585238617405628       "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H16
INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N
SMILES: CC1=CCC(CC1)C(=C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Limonene
RETENTION_TIME: None
RETENTION_INDEX: 1032.9
PRECURSOR_MZ: 136.1247
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 135.117424
NUM PEAKS: 11
77.03864    0.32255587786324036     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
79.0417     0.7359610110090299
80.04501    0.14367685985362702
91.0543     0.7038486937777477      "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    0.3941772703044063      "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    1.0         "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    0.5305811253970546      "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    0.1434212179350485      "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True"
105.06997   0.120635293635408       "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True"
107.08558   0.2317084217741205      "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True"
121.10121   0.24485442413059452     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H22O
INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N
SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Isomethyl-alpha-ionone
RETENTION_TIME: None
RETENTION_INDEX: 1479.9
PRECURSOR_MZ: 206.1664
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 205.15912400000002
NUM PEAKS: 7
79.05421    0.14229954294402963     "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True"
91.05421    0.319914518209734       "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"
105.06989   0.14183770259524306     "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"
107.08549   0.5066771645246941      "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True"
123.08036   0.15018819003067244     "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"
135.08035   1.0         "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"
150.10378   0.1850430251355921

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H22O
INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N
SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: delta-Iraldeine
RETENTION_TIME: None
RETENTION_INDEX: 1500.3
PRECURSOR_MZ: 205.15871
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 204.15143400000002
NUM PEAKS: 3
176.11955   0.11381433734092396     "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"
191.14296   1.0         "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   0.13017957564307234

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H10O2
INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
SMILES: C=CCC1=CC2=C(C=C1)OCO2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Safrole
RETENTION_TIME: None
RETENTION_INDEX: 1296.0
PRECURSOR_MZ: 162.06741
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 161.060134
NUM PEAKS: 11
77.0386     0.3248874952431303      "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    0.28926145004428394     "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
103.05426   0.5039545514268339      "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   0.49785614516618326     "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   0.1084593602283411      "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"
131.04918   0.7429122286952542      "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   0.40188961593438544     "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"
135.04404   0.34041972120841657     "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True"
161.05968   0.3536892238065684      "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
162.06741   1.0         "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   0.10880404704966243

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H22O
INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N
SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Cashmeran
RETENTION_TIME: None
RETENTION_INDEX: 1493.7
PRECURSOR_MZ: 206.16634
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 205.159064
NUM PEAKS: 18
77.03856    0.1141222566136305      "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"
79.05422    0.15491278409023013     "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"
91.05421    0.48464569043732547     "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    0.12381189997513202     "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    0.15769115481127444     "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"
105.06986   0.22726797025855275     "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"
107.08548   0.4077774757505771      "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"
119.08548   0.19963438915529758     "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"
121.10109   0.38936963764576604     "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"
133.1011    0.14983245876123258     "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"
135.08037   0.2753259975524476      "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"
149.09595   0.18021145454021725     "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"
163.11159   0.6988833812600606      "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   0.14881578992055705
173.13232   0.21249127199391496     "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
191.14282   1.0         "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   0.14205363709582775
206.16634   0.5569541469459746      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H24O
INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N
SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Celestolide
RETENTION_TIME: None
RETENTION_INDEX: 1696.1
PRECURSOR_MZ: 244.181
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 243.17372400000002
NUM PEAKS: 6
128.06143   0.12371599499868        "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"
131.08493   0.12904198125290134     "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"
173.09522   0.45909119459511977
229.15759   1.0         "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   0.17592855895050794
244.181     0.4523661317596579      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H24O
INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Phantolide
RETENTION_TIME: None
RETENTION_INDEX: 1737.4
PRECURSOR_MZ: 244.18102
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 243.173744
NUM PEAKS: 5
145.10046   0.11810808235029101     "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
187.14716   0.18011601567990204
229.15759   1.0         "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   0.1742571347982541
244.18102   0.1301659539730184      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H28N2O3
INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Iprovalicarb isomer 2
RETENTION_TIME: None
RETENTION_INDEX: 2205.1
PRECURSOR_MZ: 320.98029
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 319.97301400000003
NUM PEAKS: 9
72.08071    0.22587526919209258     "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
91.0542     0.22427271509295071     "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"
98.05999    0.43331789292910683     "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"
116.07054   0.9714509082687742      "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   0.2333563734106343      "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
119.08544   0.5147344085538571      "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   0.1344525152380423      "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"
134.09628   1.0         "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   0.10297833598370346

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H13NO2
INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)NC1=CC=CC=C1
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Propham
RETENTION_TIME: None
RETENTION_INDEX: 1428.8
PRECURSOR_MZ: 179.09396
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 178.08668400000002
NUM PEAKS: 4
93.05727    1.0         "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
120.08067   0.28110377876761655     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
137.04703   0.6101439390017424
179.09396   0.2754030792456191      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO3
INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Propoxur
RETENTION_TIME: None
RETENTION_INDEX: 1588.6
PRECURSOR_MZ: 166.07762
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 165.070344
NUM PEAKS: 2
110.03617   1.0         "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
152.08307   0.11632995188805319     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H18ClN3O4
INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Pyraclostrobin
RETENTION_TIME: None
RETENTION_INDEX: 2964.2
PRECURSOR_MZ: 387.39896
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 386.391684
NUM PEAKS: 2
132.0443    1.0         "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"
164.0705    0.23821040320087175     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H16ClNOS
INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Thiobencarb
RETENTION_TIME: None
RETENTION_INDEX: 1957.0
PRECURSOR_MZ: 257.06329
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 256.056014
NUM PEAKS: 6
72.04432    0.5929045335426067      "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
89.03851    0.1614245767415413      "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"
100.0756    1.0         "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
125.01517   0.4235410543437568      "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"
127.01216   0.13341118022531712
257.06329   0.1340559132429174      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H15NO2
INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
SMILES: CC(C)C1=CC=CC=C1OC(=O)NC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Isoprocarb
RETENTION_TIME: None
RETENTION_INDEX: 1511.8
PRECURSOR_MZ: 162.06744
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 161.06016400000001
NUM PEAKS: 4
91.05419    0.1643406181642489      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
93.06985    0.11887193147785352     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
121.06469   1.0         "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
136.08818   0.2587468224712209      "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H10Cl2N2O2
INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Linuron
RETENTION_TIME: None
RETENTION_INDEX: 1954.1
PRECURSOR_MZ: 248.0112
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 247.003924
NUM PEAKS: 34
69.06981    0.429597513009656       "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
70.07766    0.16370099857900122     "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
71.08546    0.30060809879232425     "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
72.98389    0.10070869802286485     "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
83.08545    0.3575045155336436      "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
84.09332    0.17147977172565787
85.1011     0.5662371800068036
89.03851    0.14934378401372916     "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
90.03379    0.16042909867384994     "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
96.98391    0.17962054967918406     "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
97.10112    0.1751497037103241
98.98093    0.11704810541579976
99.04396    0.11865270471285225     "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
108.98388   0.18314879748585064     "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"
111.11673   0.196697130497017
123.99477   0.5673512541301458      "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"
125.00257   0.7076934162237737      "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"
125.99178   0.24530969944247796
127.01214   0.23040584029802869
132.9605    0.6002860704014478      "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
133.01334   0.26527054056844107
134.9575    0.37286945448473724
158.96364   0.17669090886416403     "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   1.0         "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    0.3223259622919165      "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   0.6175594155544978
162.97624   0.13768168657519897
163.96542   0.12257032419695556
172.96663   0.1261259388741893      "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
186.95848   0.4502044201306543
187.96631   0.10867696076699292     "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   0.2970642622619169
248.0112    0.7190828842048815      "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"
250.00818   0.4528794451245747

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11BrN2O2
INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Metobromuron
RETENTION_TIME: None
RETENTION_INDEX: 1843.9
PRECURSOR_MZ: 257.99976
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 256.992484
NUM PEAKS: 17
90.03382    0.3274161193908541      "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    0.8064018946724378      "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
116.93333   0.10693448908151358     "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
118.9313    0.11244330789518343
142.949     0.24868779860601298     "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
144.94694   0.25042905947078464
168.95209   0.19387580398087417
169.95987   1.0         "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      0.3551972732852014
171.95775   0.9920195502862215
172.96568   0.15721563074658418
196.94698   0.38548335934092853
197.95477   0.11785504506582549     "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"
198.94492   0.39930996776362654
199.95273   0.1183248374352836
257.99976   0.8012772632910602      "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"
259.99765   0.785952286253879

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C9H11ClN2O2
INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Monolinuron
RETENTION_TIME: None
RETENTION_INDEX: 1705.3
PRECURSOR_MZ: 214.05022
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 213.042944
NUM PEAKS: 13
72.98392    0.10535490417145596     "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
75.02291    0.14299648086462505     "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
90.03381    0.3275971793171094      "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
98.99955    0.5958452378480302      "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
100.99663   0.19381221750316877
125.00259   0.22193191289417227     "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   1.0         "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   0.21839547296601264     "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   0.32852521232686793
152.99745   0.286286324801985
154.00523   0.10043379461164714     "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"
214.05022   0.6355426972546021      "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"
216.04733   0.2031319409071902

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C11H18N4O2
INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Pirimicarb
RETENTION_TIME: None
RETENTION_INDEX: 1829.6
PRECURSOR_MZ: 238.1422
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 237.134924
NUM PEAKS: 3
72.04431    0.11150547642532231     "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
166.09738   1.0         "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"
238.1422    0.1533218087132717      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H23NO3
INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benalaxyl
RETENTION_TIME: None
RETENTION_INDEX: 2388.6
PRECURSOR_MZ: 325.16748
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 324.160204
NUM PEAKS: 9
91.05426    0.22138271111950902     "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"
148.11203   1.0         "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   0.1093025842571651
176.10707   0.25571026608033676     "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"
204.10211   0.12276655701565245     "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"
206.11768   0.21344870912053093     "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   0.11449717796185789     "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"
234.11256   0.1012714124651347      "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"
266.15402   0.10359642405908875     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H18ClNO5
INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N
SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Benzoximate
RETENTION_TIME: None
RETENTION_INDEX: 1925.6
PRECURSOR_MZ: 344.98682
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 343.97954400000003
NUM PEAKS: 6
140.97365   0.10227554773894681     "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2"
183.99214   0.3394309021913436      "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O"
185.98914   0.1020113493797883
199.01553   1.0         "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   0.10184204428449267
201.01256   0.3140141716969388      "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H12Cl2N2O
INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Boscalid
RETENTION_TIME: None
RETENTION_INDEX: 2830.2
PRECURSOR_MZ: 342.03207
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 341.024794
NUM PEAKS: 10
111.99476   0.3160822892636347      "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True"
113.99184   0.12400786728746356
139.98964   1.0         "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"
141.98671   0.3051085037835564
166.06508   0.11609455578038365     "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   0.14631701355122276
204.03365   0.1062940767850939      "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N"
307.06305   0.13979341011406635     "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"
342.03207   0.4581508119249985      "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"
344.02899   0.2984238654054973

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C20H18ClF3N2O6
INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Butafenacil
RETENTION_TIME: None
RETENTION_INDEX: 2741.7
PRECURSOR_MZ: 474.08041
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 473.073134
NUM PEAKS: 5
179.98451   0.37049869248193085     "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"
181.98148   0.11965460952179899     "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2"
331.00891   1.0         "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    0.13923764545821748
333.00571   0.32110895205296974

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C15H17ClN4
INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N
SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Myclobutanil
RETENTION_TIME: None
RETENTION_INDEX: 2197.7
PRECURSOR_MZ: 288.11359
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 287.106314
NUM PEAKS: 16
82.03995    0.1146431042219639      "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"
125.0152    0.2626570540410046      "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
127.01221   0.10794490477356834
128.04938   0.16740667542899787     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
137.0152    0.161972384205126       "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
150.01045   0.5049080294895553      "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"
152.03859   0.470306270279257
154.03566   0.10749242930383439
163.01825   0.1302588500595169
164.026     0.14877878559820573     "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"
179.02441   1.0
179.06207   0.30353192723485456     "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    0.1128520078818985
181.02135   0.3269512460383307
206.07307   0.10884834262370184     "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"
245.05876   0.20821515796837928     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H18N2O4
INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Oxadixyl
RETENTION_TIME: None
RETENTION_INDEX: 2295.7
PRECURSOR_MZ: 278.12595
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 277.118674
NUM PEAKS: 12
77.03852    0.13491172110709232     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
91.05418    0.43739512183683593     "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"
103.05415   0.13115067055422935     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
105.06986   0.3145969532611619      "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"
117.06985   0.11243884402649401     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
118.0651    0.23552649889106986     "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   0.3526092775444884
131.07288   0.12458339540776286     "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
132.08066   1.0         "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
133.08403   0.1736467175870348
163.09906   0.29109583512344017     "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"
233.09195   0.19269210401593476     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C18H16F3NO4
INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N
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)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Picoxystrobin
RETENTION_TIME: None
RETENTION_INDEX: 2105.4
PRECURSOR_MZ: 367.1023
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 366.095024
NUM PEAKS: 14
103.05417   0.22464633654973182     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
115.05418   0.2668501365558012      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
117.06979   0.19116384963468105     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
129.03339   0.11717838827798473     "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
131.04907   0.16890527657544951     "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"
145.06473   1.0         "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   0.13516674440333543
146.07242   0.2534622947443969      "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"
172.0518    0.1254837592791993
173.05965   0.23370146495144556     "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"
189.05454   0.15358406271761718     "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"
204.07812   0.17790941376202443     "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"
303.05005   0.411856858432362       "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"
335.07614   0.4918770105411724

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C19H30O5
INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N
SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Piperonyl butoxide
RETENTION_TIME: None
RETENTION_INDEX: 2431.9
PRECURSOR_MZ: 338.20828
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 337.201004
NUM PEAKS: 8
118.07756   0.10336478021372518
119.08542   0.12974179826433763     "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"
131.04904   0.1165863594791515      "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"
147.08028   0.11549313272147553     "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"
149.05957   0.21192795901079908     "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"
161.05957   0.1329130154446775      "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"
176.08305   1.0         "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   0.28225707695843666     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C10H19N5O
INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Terbumeton
RETENTION_TIME: None
RETENTION_INDEX: 1721.0
PRECURSOR_MZ: 225.15813
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 224.150854
NUM PEAKS: 9
111.05381   0.1320447030548559      "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O"
126.06599   0.15943206250305633     "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
141.06429   0.16287312391443048
154.07208   0.5409097402780192      "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"
168.08786   0.19238015106006923     "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   0.9703220582537293
170.09889   0.11011684736634435
210.13466   1.0         "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   0.11438598953741325

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C23H22O6
INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N
SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Rotenone
RETENTION_TIME: None
RETENTION_INDEX: 3213.7
PRECURSOR_MZ: 394.1413
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 393.134024
NUM PEAKS: 6
95.08548    0.17374795332297266     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
177.05456   0.20310229603941682     "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"
191.07013   0.5967481081795467      "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"
192.07793   1.0
193.08139   0.10202417831586139
394.1413    0.18223996385450283     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C14H14Cl2N2O
INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N
SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Enilconazole
RETENTION_TIME: None
RETENTION_INDEX: 2158.3
PRECURSOR_MZ: 296.04837
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 295.041094
NUM PEAKS: 9
158.97618   0.20912055348292075     "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"
160.97324   0.127487536395986
171.98398   0.10908833040057844
172.95552   1.0         "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   0.14452908038919451
174.95252   0.6364357500451733
176.94954   0.1058126554053133
215.00235   0.44429322250835956     "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"
216.9995    0.294384250540701

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C8H6N2OS2
INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Acibenzolar-S-methyl
RETENTION_TIME: None
RETENTION_INDEX: 1900.6
PRECURSOR_MZ: 189.06958
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 188.062304
NUM PEAKS: 10
106.9949    0.32495555626069583     "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   0.11435555241654409
134.98975   0.3732292876138588      "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    0.21920993697297164
138.9669    0.20580547659690668     "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2"
152.98254   0.3157339139594683      "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
166.96188   0.2043447842424354      "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"
180.97748   1.0         "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   0.5385390995154208
182.97327   0.1311729769327013

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H24N4O3S
INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Bupirimate
RETENTION_TIME: None
RETENTION_INDEX: 2206.2
PRECURSOR_MZ: 316.15631
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 315.14903400000003
NUM PEAKS: 16
96.04433    0.15366304012116075     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
108.01128   0.10772456244940092     "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     0.14274641304448205     "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True"
138.10248   0.20519399265114055     "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"
150.10251   0.22129058059273138     "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"
164.08185   0.1503083914699053      "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   0.13892422630218568     "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   0.42540797354328513     "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"
192.14941   0.12055548942972974     "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   0.7284656972848622      "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4"
194.148     0.1070868985699378
208.14435   1.0         "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   0.15107895970850824
230.05931   0.11174337376471542     "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   0.694472245793799       "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"
316.15631   0.22571482587758948     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C16H23N3OS
INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Buprofezin
RETENTION_TIME: None
RETENTION_INDEX: 2197.8
PRECURSOR_MZ: 305.15527
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 304.147994
NUM PEAKS: 22
77.03848    0.27626739122114724     "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
83.06027    0.47863662092123366     "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    0.18401959036586274     "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
91.05416    0.10705221948944793     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
100.02142   0.33851121881061874     "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True"
104.04937   0.5338234198085178      "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    0.9634476667009103      "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   0.6809277197986475      "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   0.10091941572345667     "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
115.03233   0.313505427612032       "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    0.15747427197080027     "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"
119.03644   0.3339994722455549
131.07619   0.22633643237995096
140.1306    0.11622578020034526
157.07927   0.16554881426467893     "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"
171.09488   0.44964013995564445     "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   0.49321296704757644     "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"
175.08643   1.0         "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   0.11057296608069808
190.10986   0.15803959366936385     "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"
248.09746   0.14830866786317864
249.10548   0.2649070487447703      "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C12H13NO2S
INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Carboxin
RETENTION_TIME: None
RETENTION_INDEX: 2221.0
PRECURSOR_MZ: 235.06619
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 234.05891400000002
NUM PEAKS: 4
86.98994    0.23275434394540162     "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
143.01614   1.0         "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True"
218.03969   0.14487252430858777
235.06619   0.43433546004682727     "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C13H18O5S
INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N
SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Ethofumesate
RETENTION_TIME: None
RETENTION_INDEX: 1954.4
PRECURSOR_MZ: 286.08679
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 285.079514
NUM PEAKS: 13
79.05419    0.1392834489952906      "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
91.0542     0.1456948233889637      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
105.06984   0.29471655075385655     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
115.05416   0.14265948876449097     "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"
133.0647    0.3868381358475808      "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"
137.05962   0.565607729176301       "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
161.0596    1.0         "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   0.1395183569693118
163.07518   0.1571750863529426      "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"
179.07016   0.3858738890199595      "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"
207.1015    0.9146502804597079      "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    0.1224932435932507
286.08679   0.294378369815484       "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"

SCANNUMBER: -1
IONMODE: positive
SPECTRUMTYPE: Centroid
FORMULA: C17H17N3OS
INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3
AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
IONIZATION: EI+
LICENSE: CC BY-NC
COMPOUND_NAME: Fenamidone
RETENTION_TIME: None
RETENTION_INDEX: 2516.1
PRECURSOR_MZ: 311.10815
ADDUCT: [M]+
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 310.10087400000003
NUM PEAKS: 10
77.03851    0.1341728006141734      "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
91.04161    0.14196713486951465     "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
103.05415   0.13231626786608644     "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"
206.07457   0.2477103476704148      "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"
210.11507   0.1254196447843151
237.10208   0.5638187350251782      "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   0.737876380592742
239.11317   0.12354824276317873
268.09      1.0         "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   0.15574634382295574