--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/spec2vec/inp_filtered_library.msp	Tue Jun 27 14:25:59 2023 +0000
@@ -0,0 +1,4205 @@
+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
+