Mercurial > repos > recetox > matchms_remove_key
view test-data/similarity/recetox_gc-ei_ms_20201028.msp @ 3:358a151ab81e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
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date | Mon, 05 Feb 2024 10:41:13 +0000 |
parents | ea891750acfc |
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NAME: Perylene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2886.9 PRECURSORMZ: 252.09323 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N INCHI: SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 19 112.03071 49892 113.03854 87510 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" 124.03076 100146 124.53242 24923 125.03855 179254 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" 125.54019 49039 126.04636 131679 126.54804 36313 222.04645 28905 224.06192 55632 226.04175 37413 246.04646 23286 248.06204 140007 249.07072 62236 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" 250.07765 641789 251.07967 137600 252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" 253.09656 402252 254.09985 39987 NAME: Phenanthrene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1832.9 PRECURSORMZ: 178.0775 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H10 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N INCHI: SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 19 74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" 87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 98.01511 150478 150.04633 868927 151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.0619 2275502 153.06528 276320 169.06468 272559 174.04636 365846 175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" 176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" 178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" 179.08078 2250119 180.08412 138203 NAME: Anthracene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1844.4 PRECURSORMZ: 178.07754 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H10 INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N INCHI: SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 21 74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" 87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 126.04636 128356 149.04478 126331 150.04637 641829 151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.06195 1369833 153.06534 175290 169.06471 228827 174.04639 255716 175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" 176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" 178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" 179.08081 1778803 180.08418 132922 NAME: Acenaphthene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1528.3 PRECURSORMZ: 154.07741 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H10 INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N INCHI: SMILES: C1CC2=C3C1=CC=CC3=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 18 74.01509 295758 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02295 509657 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 76.03075 1635356 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" 76.53242 205544 86.01508 191522 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 87.02293 327509 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 98.01508 227977 126.04635 562426 150.04636 1619866 151.05418 1937000 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.06194 9114349 153.06969 18918992 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07741 12248891 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" 155.0808 1483779 165.06972 206834 167.08536 417705 169.06462 800183 179.0602 516826 NAME: Fluoranthene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2102.7 PRECURSORMZ: 202.07756 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H10 INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N INCHI: SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 17 75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 100.03078 376079 101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" 150.04642 86059 174.04634 246963 176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 198.0464 244370 199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" 200.06207 1958890 201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" 202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" 203.08084 1377015 204.08421 98067 219.08043 186623 NAME: Pyrene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2154.5 PRECURSORMZ: 202.07759 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H10 INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N INCHI: SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 16 87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 100.0308 508914 101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" 101.54032 82430 150.04637 80741 174.04631 212706 198.04643 262925 199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" 200.06209 1960712 201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" 202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" 203.08086 1335645 204.0843 121774 219.08044 182944 NAME: para-Terphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2207.5 PRECURSORMZ: 230.10886 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H14 INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N INCHI: SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 25 88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" 113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" 115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.06195 961184 153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" 176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 200.0619 342984 201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" 202.07758 1292332 203.08093 374439 213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" 215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" 216.08881 217320 224.062 181393 226.07771 1503774 227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" 228.09344 2885510 229.10123 1791323 230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" 231.11214 3536976 232.11542 320231 NAME: Benzo[b]naphtho[2,1-d]thiophene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2419.3 PRECURSORMZ: 234.04965 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H10S INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N INCHI: SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 23 91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.52686 61653 94.53469 76638 104.01679 126871 116.01675 112547 117.02459 99108 162.04623 54491 163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 164.06198 56321 187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" 188.06189 200750 189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 190.07306 77884 200.06189 135620 201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" 202.07758 425058 203.08086 72058 226.07762 63460 232.03409 769638 233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" 234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" 235.05304 725574 236.04547 251450 NAME: 2,3-Benzofluorene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2257.5 PRECURSORMZ: 216.09326 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H12 INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N INCHI: SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 21 93.52689 122035 94.53471 241743 95.03638 42130 105.52688 47526 106.53471 171653 107.03639 60004 107.5425 180288 108.03385 97471 163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" 188.06201 86262 189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 190.07321 37778 211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" 212.06215 60813 213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" 214.07317 202222 215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" 216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" 217.09671 444170 218.09999 37976 NAME: Benzofluoranthene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2770 PRECURSORMZ: 252.09328 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N INCHI: SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 16 112.03078 92832 113.03859 111932 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" 124.03081 93226 126.04643 123459 126.5481 43989 222.04648 29360 223.05458 29402 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" 224.06206 107836 225.04291 45245 225.07063 30771 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" 226.07773 74947 249.07106 46911 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" 250.07774 435201 252.09328 2652227 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" 253.0966 577732 254.09994 44174 NAME: Benzo(k)fluoranthene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2777.2 PRECURSORMZ: 252.09329 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N INCHI: SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 18 112.03078 43044 113.03858 75085 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" 124.03078 45022 125.03863 78398 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" 126.04642 94362 126.5481 27102 222.04645 16068 224.06206 60746 225.04289 19883 225.0706 22970 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" 226.07776 28424 248.06213 85720 249.07095 36042 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" 250.07776 357881 251.08008 71136 252.09329 1507960 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" 253.09663 333537 254.09987 34334 NAME: Indeno[1,2,3-cd]pyrene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 3177 PRECURSORMZ: 276.09332 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H12 INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N INCHI: SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 22 95.08554 20412 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 124.03075 22679 125.03858 16093 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" 136.03075 39462 136.53239 12619 137.03859 85814 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 137.54018 11865 138.04637 50505 138.54802 24913 225.04285 90200 227.02208 36290 239.09486 10575 248.06212 22915 265.01981 10364 266.99915 13104 272.06207 55232 273.07108 19727 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9" 274.07782 190377 275.08582 65296 276.09332 1030151 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" 277.09662 241507 300.06079 11698 NAME: Dibenzanthracene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 3190.5 PRECURSORMZ: 278.10898 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H14 INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N INCHI: SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 22 112.03078 35542 113.03861 57361 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" 124.03078 50346 125.0386 90574 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" 126.04641 48964 137.03862 111686 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 137.54018 35297 138.04643 203273 138.54787 45930 139.05423 182813 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 139.55591 42422 209.01161 45566 248.06212 52585 250.07777 82835 252.09337 49835 274.07788 170654 275.08099 59949 276.09341 448922 277.0958 79173 278.10898 3045891 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" 279.11237 717099 280.11584 67309 NAME: Dicofol SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2379.7 PRECURSORMZ: 360.62118 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H9Cl5O INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 68 70.07758 1205 73.04679 1618 74.01508 6661 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02293 13629 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" 78.0464 5633 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" 79.05421 6749 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" 79.92561 4789 81.52682 3711 81.92353 1082 82.53467 1126 88.03069 1627 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 93.9413 1127 95.0491 2073 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 95.08553 2939 98.01522 1558 103.0542 2460 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.06203 1110 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 106.07768 1781 107.04919 1401 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 112.00734 1397 116.06201 2173 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 118.99774 1106 119.08553 1127 120.97711 1315 121.06471 2671 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 123.11658 1300 126.04638 2864 129.01012 5372 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 133.01318 2948 135.0625 2520 135.1167 2172 138.99445 45070 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" 139.00565 8682 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2" 140.9915 26059 142.00615 1749 147.08018 2601 150.04419 2930 153.00326 1740 155.08543 1849 159.11668 1461 163.05411 13876 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 164.06198 9135 168.08856 1454 169.03448 2253 171.95169 1244 175.14772 1364 176.06165 9902 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 196.97522 1360 199.03062 14723 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" 221.08421 2564 223.06361 1133 225.04277 7546 228.02126 3568 229.00108 2533 230.99824 1117 251.00234 104885 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" 251.85996 1664 252.99939 65587 254.00272 10181 265.0195 1496 266.99884 2730 281.05069 2669 299.06149 3239 324.98612 1665 359.02802 1144 360.0278 1064 387.00278 1743 401.05405 1386 NAME: Benzophenone SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1659.6 PRECURSORMZ: 182.07237 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H10O INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N INCHI: SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 26 71.08551 165195 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" 74.01508 132161 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02605 76412 76.03075 189457 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.03854 2828210 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04192 184114 95.04913 741441 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 96.05244 51218 105.03347 4731062 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" 106.0368 312683 107.08548 75829 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 126.04633 59227 143.08542 59751 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 151.02399 81842 152.0619 408670 153.06973 269014 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07753 163239 165.06975 87444 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 169.06461 89550 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" 171.11665 96789 181.06461 2793537 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 182.07237 3111469 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" 183.07573 414740 223.06351 69496 227.02197 62326 299.06146 94478 NAME: 4-Methylbenzophenone SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1786.6 PRECURSORMZ: 196.08788 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H12O INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N INCHI: SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 25 77.03848 637746 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04632 54478 "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 89.03848 232060 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.04635 66496 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" 91.05412 1468510 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 92.05748 110229 95.04905 221257 "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 96.03372 103955 105.03339 718545 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" 106.03673 59021 109.06468 343607 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 115.05405 64684 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.04899 4571288 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" 120.05232 387036 152.06174 206442 153.06952 120073 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 164.06168 48032 165.0696 296941 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07284 70774 167.08519 101912 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" 181.06439 2728311 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" 182.06775 379502 195.08009 108307 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" 196.08788 789222 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" 197.09122 114580 NAME: 2,4,6-Tribromophenol SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1677.9 PRECURSORMZ: 327.77258 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H3Br3O INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N INCHI: SMILES: OC1=C(Br)C=C(Br)C=C1Br AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 85 72.08886 13064 74.01511 9621 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 77.03856 32167 78.91777 16718 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" 79.05422 58824 80.91577 27550 81.06988 13820 82.07769 37606 83.08549 15743 86.10449 13020 90.01006 34871 91.05424 86976 92.06204 56863 93.0699 267355 94.04133 31807 95.08553 36179 96.09334 15184 97.10117 15355 107.0855 90059 108.09332 12041 109.10118 20245 110.10893 12902 111.11681 14800 115.92555 13025 116.04942 16767 116.93339 18978 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" 117.06982 16711 117.92346 10616 118.06501 26323 118.9314 17413 119.08547 15368 121.1011 12148 122.10892 58838 125.13243 20715 128.06198 9673 130.06497 10507 132.09325 8587 138.91742 11632 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br" 139.92552 14985 140.93335 235620 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" 141.93677 35524 142.93132 228564 143.08545 6890 143.93459 18952 144.09325 7202 149.04477 10957 154.07745 7390 157.93604 20018 158.9437 14518 "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO" 159.93404 21665 160.9418 15633 169.10104 19041 169.93597 46905 171.93398 52591 184.12454 11352 185.13236 11329 194.84375 9627 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2" 196.84166 17378 198.83971 9209 "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O" 209.01148 10219 209.13217 7603 219.85167 29381 220.85945 73926 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" 221.84961 51818 222.85744 116586 223.84756 31566 224.85535 58582 "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O" 225.04277 9999 247.84653 53226 248.85477 21335 249.84448 114206 250.85266 42020 251.84236 70157 252.8506 23418 253.8578 6994 300.768 16119 302.76596 16880 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O" 327.77258 219979 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" 328.77554 19358 329.77054 674159 330.77386 48668 331.76843 631579 332.77176 44568 333.76639 208218 334.76987 12847 NAME: 2,6-Dichloro-4-nitroaniline SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1755.7 PRECURSORMZ: 205.96413 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H4Cl2N2O2 INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N INCHI: SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 94 70.07762 1519 72.08874 7534 72.98383 10397 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 78.91771 2501 80.06195 1467 81.0698 14405 82.07758 1590 82.53455 1148 86.10443 6354 87.04401 3042 89.03846 5235 90.03374 9092 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" 93.94112 2747 94.04125 5645 96.09324 9043 96.98386 33627 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.98094 5844 99.08028 1767 99.11669 5294 100.12 1097 106.07764 3461 108.09319 1158 110.10886 6545 111.99465 2650 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" 113.13227 9708 118.07741 2303 121.10098 1387 122.1088 1776 123.11662 1916 123.9947 58628 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 125.00256 5343 125.99171 21401 127.05412 1267 127.148 6527 132.96051 14383 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 134.95746 10229 138.14004 1057 139.05399 1565 139.14784 2972 139.98952 1611 "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False" 142.0052 3255 "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False" 147.11653 3342 147.97133 20218 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" 149.13222 2859 149.96834 14443 150.14003 1526 151.96526 1042 153.02039 2533 153.16336 993 156.09297 5180 159.11659 3017 159.97116 21720 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" 160.12431 1207 161.96817 11623 163.14796 922 169.10082 17437 170.10443 1813 174.12767 1171 175.9661 91344 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" 176.96936 2540 177.96314 50607 179.17888 1005 179.96002 5775 184.08792 4477 185.13203 3893 189.16328 1707 189.96899 5264 191.08481 2848 192.00021 1659 195.11664 1056 197.04445 1488 198.13983 4526 205.96413 50645 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" 206.96736 940 207.96118 32753 208.0316 2379 209.13228 1133 209.95816 1972 210.01059 3054 211.06015 4292 217.19478 1854 229.19513 1241 231.21069 1170 232.21797 4434 266.99866 4275 285.00928 5158 325.98483 988 329.01407 1954 330.95914 1905 416.10773 1365 418.99442 2957 429.0878 2453 475.07263 1159 535.10876 952 NAME: 1-Methylphenanthrene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1967.3 PRECURSORMZ: 192.09314 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H12 INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N INCHI: SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 27 81.52688 156138 82.53469 149017 87.02295 80414 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 93.52692 194930 94.53471 563090 95.03639 154028 96.03387 133162 108.03385 81225 115.05428 76529 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 139.0542 113921 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 150.04642 119362 151.05411 64375 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.062 120785 162.04634 80253 163.05417 339482 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 164.06197 278118 165.06982 1216416 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07321 178307 176.06192 211960 "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False" 187.05421 331565 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" 188.06201 276368 189.06987 2666388 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 190.07762 1522730 191.0854 5124996 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" 192.09314 6308095 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" 193.09648 951522 194.09988 73655 NAME: Triclosan SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2122.8 PRECURSORMZ: 287.95074 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3O2 INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N INCHI: SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 93 73.04685 16633 74.01516 13175 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02615 14958 76.03084 2431 77.03861 3137 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" 79.0543 13330 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" 79.92556 1179 80.91583 4514 81.06997 2815 81.92362 2482 83.08562 8252 85.99185 17787 87.04412 13473 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" 89.03864 4033 92.05759 4560 93.94132 1246 97.9918 1979 99.04417 4352 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" 101.05977 6972 108.98403 12560 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.1012 3077 113.98679 17617 114.99461 28853 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" 115.05424 2524 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 115.9839 2684 116.06207 2004 116.99161 10363 117.06992 1298 118.07759 1860 119.08554 1861 121.06488 2984 129.06981 1717 131.0856 1295 131.99739 2103 "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11" 132.96074 5163 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 133.10126 1305 136.0883 1223 141.0697 2440 142.98941 9641 "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True" 143.1067 7522 145.96848 47289 147.06569 2189 147.96553 37978 148.96875 1227 149.96256 6569 152.06203 2854 155.04933 13762 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" 157.12207 2282 161.96344 3200 162.02301 8798 163.9605 3363 165.06985 2684 169.03465 2190 171.95177 1154 172.96693 2603 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3" 173.94983 2545 178.07754 1113 181.06474 2727 183.08048 3810 184.0882 1266 185.15334 1211 189.01002 12766 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" 192.98048 1117 "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2" 193.04993 1148 195.9839 1406 196.97514 1406 197.13252 1603 200.97318 1653 "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2" 208.03184 1515 211.06055 4096 217.00513 6298 "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True" 218.01298 76295 219.01636 12735 220.01001 31464 221.0136 5755 239.09511 4953 241.09172 1803 241.21603 1715 251.97409 17726 252.98207 27700 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" 253.97113 13178 254.97897 19161 255.2321 7201 265.01981 1155 266.99933 2349 283.0307 3000 287.00674 2282 287.95074 105160 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" 288.95429 9821 289.94778 99377 290.95123 15124 291.94488 25350 400.98502 2332 NAME: Drometrizole SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2085.6 PRECURSORMZ: 225.0898 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H11N3O INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N INCHI: SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 29 76.03082 15009 "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" 77.03864 33079 "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04651 48189 "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" 91.04177 73799 "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False" 92.04958 85947 "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True" 93.05743 117864 "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False" 94.04144 13541 "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.04927 12490 "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 105.07001 20705 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 115.05433 23509 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.04771 15500 "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False" 120.05561 29154 "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" 128.0621 18543 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 130.06523 11866 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 141.06995 20135 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 154.06519 142192 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" 155.06044 34708 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 166.06523 15144 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" 167.07303 129768 168.08078 249176 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" 169.08423 47360 180.08086 15626 "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 182.0601 28026 "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO" 196.07574 145844 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" 197.07906 23997 224.08197 120301 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" 225.0898 1182014 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" 226.04201 13272 226.09306 178902 NAME: Enzacamene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2079 PRECURSORMZ: 254.16666 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H22O INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N INCHI: SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 118 75.02613 11373 76.03079 16087 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" 77.03863 54017 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04649 22865 "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" 79.0543 64085 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" 81.06997 15148 "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 83.08556 10080 "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" 89.03864 49966 "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True" 90.04641 5802 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" 91.05433 135182 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 92.06214 34007 "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False" 93.07002 73428 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" 94.04143 43089 "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08562 72691 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" 96.03384 16227 96.08894 7883 102.04648 27576 "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False" 103.05432 26634 "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True" 104.06216 11120 "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False" 105.06999 206161 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" 106.0778 88693 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" 107.08559 39853 "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True" 108.09341 58614 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" 109.10125 15300 "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" 113.0387 5968 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" 115.05432 287582 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" 116.06212 69272 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" 117.06991 52335 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" 118.07776 9759 119.08562 69386 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" 120.05718 23857 "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False" 121.10126 40877 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True" 122.07273 5077 "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False" 126.04635 19433 127.05426 30656 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" 128.06213 502466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06993 198636 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 130.07784 47603 131.0856 40646 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 132.05708 37991 "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False" 133.06486 50197 "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True" 134.10901 8960 "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False" 139.05428 29530 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.06995 243143 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07779 102914 143.0856 240917 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 144.08899 53147 145.06488 74720 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" 146.07269 18668 "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False" 147.08049 30500 "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True" 148.0883 71357 149.04494 16092 149.09615 120414 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" 150.09953 11086 151.02422 10148 152.06206 75947 153.0699 115826 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07773 82011 155.08554 474694 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.08894 98898 157.06482 212754 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" 158.06822 26747 159.0805 8626 "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O" 162.10411 13263 164.062 5303 165.06993 118712 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07779 45833 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" 167.08554 68308 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" 168.09334 86395 169.0648 22206 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" 169.10121 380428 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 170.10907 197125 171.08046 178555 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" 172.0883 99010 173.09174 10575 178.0778 33904 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.08548 42346 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 180.09348 19040 181.10112 78620 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" 182.1091 30888 183.11685 283506 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" 184.12019 76726 185.1326 37217 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17" 189.06982 6271 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 191.08557 7847 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" 192.09325 5846 193.10118 21978 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" 194.10936 8930 195.11682 34130 "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True" 196.12472 63633 197.09608 82573 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" 198.14032 69150 199.14818 17324 "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True" 206.10913 15647 207.03249 10277 207.1022 6200 209.13272 15858 "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True" 210.10408 7057 211.06059 5893 211.11182 74789 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" 211.14821 281095 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" 212.11972 86130 213.12762 11781 "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True" 221.13269 47438 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" 222.13603 6735 223.14825 30175 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19" 224.11958 5039 225.043 13026 225.12749 32823 "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True" 226.17166 102893 227.02219 7074 227.17506 15899 236.15613 10882 239.14314 254460 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" 240.14645 47499 253.15889 13939 "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True" 254.16666 369947 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" 255.16995 72293 NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2652.8 PRECURSORMZ: 357.16022 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H24ClN3O INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N INCHI: SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 40 76.01825 16597 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" 77.03862 17372 "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True" 79.0543 17890 "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True" 90.03394 25865 "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True" 91.05431 60624 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 98.99956 13350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 103.0543 27770 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06995 63689 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 115.05428 39840 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06215 16063 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.0699 22306 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 119.08559 15347 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 126.01059 26033 "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True" 128.06212 21367 "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" 129.06993 22296 "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" 130.06517 15165 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 131.08569 22988 "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" 133.0649 60858 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 144.53047 18455 145.06482 14388 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 147.08044 15003 "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" 149.54082 21034 154.0166 16004 "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True" 258.04285 30544 "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O" 260.04019 12594 286.07428 192635 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" 287.07794 31549 288.07138 62836 300.06085 13024 "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN" 307.168 13054 314.1055 38367 "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O" 316.10306 13733 342.13669 1229530 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" 343.14023 245419 344.13367 393264 345.13727 77896 357.16022 196321 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" 358.16394 41554 359.15714 62894 360.16037 13107 NAME: Octrizole SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2571.9 PRECURSORMZ: 323.19928 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H25N3O INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N INCHI: SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 16 77.03863 18782 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04645 13174 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" 79.05428 27769 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" 91.05432 29870 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 103.05431 19258 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06998 75131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 120.05559 15106 "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" 133.06488 100462 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True" 167.05553 15075 180.08072 11571 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 224.08188 61851 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" 251.10548 17409 252.11322 1118239 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" 253.11659 186776 254.11986 13450 323.19928 15937 "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False" NAME: 1,2,7,9-Tetrachlorodibenzofuran SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2336.9 PRECURSORMZ: 303.90103 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl4O INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 51 71.98778 6354 73.04684 6567 85.0072 3732 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 85.06484 4142 86.0151 8197 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 94.04139 4548 96.98404 3548 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.01514 5514 109.00731 5181 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" 110.01517 10468 111.02292 4622 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" 120.46843 15384 120.98405 7733 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" 121.46689 14033 122.46525 3680 134.01515 8360 135.02278 9110 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" 136.03082 3552 149.04483 4254 151.02409 4221 151.9502 9670 152.94872 11888 153.06978 4280 153.94743 6322 168.98372 5545 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" 170.99954 66643 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" 172.00293 7376 172.9966 21538 204.96072 15944 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" 205.96837 22104 206.95769 12364 207.96562 14000 225.04291 4937 229.00153 5594 233.96333 7487 240.93722 99399 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" 241.94058 9630 242.93437 94620 243.93771 11897 244.93149 28975 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O" 268.97846 5468 269.94031 6425 270.92926 4632 271.93719 6699 303.90103 260618 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" 304.90427 34421 305.8981 334570 306.90143 42077 307.89508 156830 308.89838 20926 309.89236 33012 NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2425.2 PRECURSORMZ: 391.80484 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 111 73.0468 20803 74.01508 8349 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.0261 6456 77.03856 6348 78.9178 8668 79.05423 6471 80.91576 7084 83.08552 6651 85.00726 13657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 89.98778 8828 90.49174 8445 91.05425 5979 98.01511 16245 107.97599 18060 108.48001 22263 108.97455 8441 109.00734 24394 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" 109.47858 6054 109.97312 10266 117.93704 8905 119.93414 8180 119.97614 9775 121.00729 8239 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01498 19565 125.46046 6226 125.96446 65419 126.96298 69545 127.4647 12707 127.96149 20839 131.97606 12389 132.98401 14981 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 133.97318 9984 141.9371 13479 142.94492 23957 "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" 143.94344 51923 143.97601 17709 144.94188 18971 146.01502 43687 147.06561 18438 149.0448 9154 160.93324 77641 161.93175 136228 162.43349 19574 162.93025 70496 163.92877 28645 165.9371 9878 167.97618 6187 178.41757 9843 178.91219 16019 179.41629 13981 179.91077 10258 179.9761 17189 180.41475 7403 180.98383 8678 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" 181.99159 47999 182.99489 12459 183.98874 20397 195.90208 11277 196.90062 26997 197.89903 26065 198.89761 15484 204.96042 6498 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" 209.01154 10182 215.95276 26088 216.96072 27709 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.94971 25120 218.95767 19208 225.91385 6540 227.02205 8703 227.91083 12860 234.97096 12098 251.92938 204565 252.93257 7752 253.92644 231729 254.92966 24022 255.92352 75780 256.92679 5940 257.92053 7713 281.05112 6353 285.8905 22202 286.8985 44814 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" 287.88754 7511 288.89548 53191 289.90372 24319 290.89264 32911 299.06155 6560 321.86697 285142 322.86963 16682 323.86395 579819 324.8671 53344 325.86102 360307 326.86414 19326 327.85797 112298 329.85501 12438 356.83582 130115 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" 358.83295 275554 359.83771 21116 360.82993 219693 361.83466 25148 362.827 59229 363.83261 11157 364.8241 21953 391.80484 177578 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" 393.80176 427647 395.7988 442617 396.80209 29585 397.79581 231105 398.79929 11337 399.79297 69810 400.79651 9674 401.78986 12786 NAME: 2,4,6-Trichlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1796.7 PRECURSORMZ: 255.96082 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3 INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 54 74.01512 240983 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02299 532192 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" 85.00729 105208 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.0151 142091 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 87.02296 83191 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 92.00349 158171 93.01135 379941 93.06997 180309 94.0414 118311 94.07775 93957 95.08559 93738 96.98406 104630 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.01518 342912 99.02296 214294 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 106.51048 93264 108.98406 102754 "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.99184 497696 110.99033 374867 122.01512 175750 123.02292 213084 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 124.03085 89742 125.03861 90553 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" 146.9996 103798 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" 147.06561 109760 149.03857 291605 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 150.04637 1766477 151.05412 864407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.05749 89527 160.00737 118048 169.06474 263277 178.96474 89327 179.06033 177086 184.00746 145972 185.01515 158052 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True" 186.02303 6019998 187.02635 805398 188.02004 1977181 189.02336 254876 203.02576 83349 213.0213 120860 219.98413 495442 220.99202 785101 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" 221.98114 413820 222.98906 521690 223.99228 107598 224.98604 88073 239.00105 101582 255.96082 7689247 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" 256.9642 1088212 257.95782 7290703 258.96121 963191 259.9549 2322418 260.95825 291612 261.95203 252452 NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2473 PRECURSORMZ: 425.76611 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H2Cl8 INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 189 79.05426 27586 80.06208 19331 83.08553 27022 83.97617 29864 85.00732 30225 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 85.10123 18890 89.98786 69114 90.49177 28120 94.96837 19182 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" 103.05421 22009 107.47224 64716 107.97614 107505 108.47074 40743 109.00726 70894 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" 109.10123 68684 109.97316 30321 110.10456 21068 119.9994 50497 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" 122.01518 26284 124.95669 18175 126.45906 53027 131.97617 46700 133.00742 21176 "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H" 133.97333 22666 139.14807 18794 141.06984 81948 142.0777 76202 142.44109 34112 142.94501 163849 "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" 143.08551 38967 143.43953 51866 143.94353 340929 143.97614 72716 144.44514 46383 144.94211 144260 145.00723 23088 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" 145.9406 28796 146.015 76949 152.06201 48449 153.06979 136820 154.07768 69625 155.08545 297950 155.97609 71136 156.09331 114348 157.97299 19890 159.92555 45353 160.92375 75938 161.13242 69707 161.92256 41453 163.14806 73260 165.06982 202704 166.07768 42634 167.08545 180807 168.09332 101610 169.10109 694668 170.10445 142134 171.11673 137438 172.12012 37279 175.14801 19825 176.1559 41599 177.16371 40634 177.91374 268655 178.4154 33808 178.91226 133436 179.08537 136058 179.41383 55105 179.9108 389281 179.97592 55102 180.09329 54353 180.41243 54955 180.9093 118996 180.98384 56713 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" 181.10103 173318 181.90784 46311 181.97322 32086 182.10889 26317 183.11674 509802 184.12009 112250 185.13236 114292 186.13968 44449 190.07767 38556 190.1676 838155 191.08545 36612 191.93405 26531 192.09316 50704 193.10114 94748 194.10898 45548 195.11673 140457 196.12471 36203 197.13242 189802 198.14021 94421 199.14803 309461 200.15596 67829 201.9135 18047 202.07768 40823 204.0936 23267 204.18263 31164 205.10114 38498 206.10875 19955 207.03236 17913 207.11673 43039 208.12474 18393 209.13246 129910 210.14047 54762 211.14809 58460 212.15631 77031 212.88263 59616 "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" 213.16371 56287 213.88113 124056 214.87974 172048 214.94499 34308 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2" 215.87808 71574 215.9529 59279 216.87677 68912 216.9563 36497 217.94988 58482 219.11687 23550 223.14807 57316 225.16374 380851 225.91385 40933 226.16644 257027 227.91077 28757 237.16376 64700 238.87959 33329 239.17947 65950 242.19777 29644 246.23451 71985 247.23737 18423 249.91377 86295 250.92181 121754 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" 251.91103 49901 253.19513 55496 254.19795 42747 254.91574 34386 268.93234 20059 269.22073 162034 273.84891 33886 279.21063 17843 281.22656 199358 285.89044 327277 286.89383 91979 287.88751 446306 288.89069 98325 289.88458 218972 290.88803 46692 291.88196 88833 297.84799 24849 307.24197 18507 309.2576 426501 310.26044 145286 319.85141 36596 320.8591 114896 "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5" 321.8486 71800 322.85638 22803 323.86307 65387 324.85339 105331 326.85062 40742 335.27301 18607 337.289 201784 349.28839 22541 355.82809 488848 356.83151 100301 357.82507 883249 358.8284 162227 359.82217 650631 360.82538 156822 361.81924 183510 362.82257 55454 363.81616 99003 365.3201 290424 390.79776 88649 "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True" 392.79419 133375 393.80002 18889 394.79114 104713 395.79706 44485 396.7883 92216 398.78491 32389 410.39124 19141 425.76611 184224 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" 426.76935 75381 427.76276 1402259 428.76608 195587 429.75974 1711690 430.763 57542 431.75684 1092960 432.76032 145693 433.7536 243125 434.75699 52471 435.75064 35264 NAME: Mirex SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2586.7 PRECURSORMZ: 512.64551 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10Cl12 INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N INCHI: SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 86 94.96834 231901 95.96679 126761 105.93711 88933 112.45268 97699 113.45122 98670 116.90597 399267 117.93709 138020 118.90304 580398 118.9683 136787 119.93417 90483 119.99946 233471 120.90007 142332 129.93716 356842 130.93568 199256 131.93417 280617 140.90594 594941 141.93713 197128 142.903 667466 143.93416 130109 144.90006 189489 148.42004 95552 153.93707 143383 154.90294 69390 155.93411 101282 164.90588 445254 165.90451 473129 166.90294 536820 167.93407 228847 168.89995 111627 189.937 273924 190.90289 100238 191.93407 207119 200.88251 362528 201.87181 178565 202.87959 338494 204.87663 103317 224.90591 108962 226.90298 92047 234.84367 2962400 235.84578 277015 236.84068 4542710 237.84392 421664 238.83771 3008444 239.83984 258351 240.83473 892376 241.83685 72354 242.8318 147848 259.87488 300924 260.84091 91831 261.87189 402656 262.83816 73682 263.86905 199623 269.81265 3570182 270.81592 217905 271.80963 6830630 272.81296 429664 273.80661 5130262 274.80994 336036 275.80356 2275102 276.80682 131951 277.80063 467431 282.8436 93393 284.84073 154617 286.83789 109277 297.8486 86899 305.81241 95847 307.80951 189381 309.80652 126769 329.81238 420944 331.80939 882280 332.81229 84265 333.80643 707434 335.8035 295819 337.80054 70572 352.78116 122592 354.77832 285214 356.77527 218370 358.77249 131841 366.77832 115510 367.78613 103137 368.77554 118290 369.78293 97713 399.75009 121119 401.74728 326085 403.74429 358929 405.7413 227519 NAME: beta-Hexachlorocyclohexane SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1775.6 PRECURSORMZ: 271.0274 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N INCHI: SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 69 72.98396 384169 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 74.01509 267435 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02296 588821 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 77.03858 395642 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.04642 95462 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" 82.94498 989318 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" 83.9761 96051 84.98396 1295101 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 85.97314 88069 86.98103 359906 86.99962 832796 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" 88.99665 169236 95.9528 306359 97.94987 198817 98.9996 303620 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 100.99669 93585 108.96066 2580232 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 109.96398 100678 110.95768 2025179 110.99955 261929 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" 112.00742 248136 112.9547 428432 112.99661 137486 120.96062 684336 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" 121.96844 259760 122.95764 421029 123.96552 163100 126.99449 126847 128.00233 110454 129.0101 226107 132.96062 381347 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 133.96843 107178 134.95766 307984 136.97328 85105 139.00572 349256 141.00276 117920 142.92163 294579 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" 144.91866 404889 145.96838 1290939 146.9157 151827 146.9762 855403 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" 147.96541 823903 148.97325 489367 149.96242 142266 155.92937 224069 156.93721 137466 "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" 157.92648 228874 158.9343 82047 162.97112 98488 168.93727 125504 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3" 170.93431 86533 172.96669 930803 174.96376 551988 176.96089 93954 179.92955 86736 180.93718 8005130 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 181.94054 631383 182.93419 7765628 183.93758 506364 184.93121 2517101 185.93463 164683 186.92825 261587 216.91392 3001600 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 217.91725 269600 218.91092 3878263 219.91429 286021 220.90796 1933846 221.91126 132336 222.90498 416786 NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1732.4 PRECURSORMZ: 281.05096 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N INCHI: SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 62 72.98394 420973 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 74.01508 344355 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02293 843391 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 77.03855 535540 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.0464 134448 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" 82.94496 1033768 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" 84.98394 1498352 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 86.981 417274 86.9996 897496 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" 88.99664 136765 91.05422 141238 93.0335 138418 95.95278 331149 97.94984 194848 98.99959 284293 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 108.96063 2122936 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 110.95766 1887936 110.99952 418339 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" 112.0074 320416 112.95468 384484 120.96058 866780 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" 121.96836 235192 122.95761 529711 126.99446 199962 128.00227 215272 129.0101 309819 132.96059 347078 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 133.96838 129866 134.95761 296741 139.00569 506250 141.00273 159056 142.9216 246338 "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" 144.91866 470445 145.96834 1843600 146.95738 229861 146.97614 965175 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" 147.96538 1286384 148.97322 400014 149.96245 225706 155.92934 537858 157.92641 531812 159.92339 157520 162.97104 179670 172.96664 1385287 174.9637 858189 176.96086 131355 179.92934 137941 180.93713 12834147 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 181.94046 970679 182.93413 12281422 183.93747 776387 184.93117 3885810 185.93452 272499 186.92819 359296 215.90608 134866 216.91385 3267066 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 217.90314 424734 218.91086 4126228 219.91422 304314 220.9079 2064129 221.91126 140613 222.90491 459059 NAME: Lindane SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1798 PRECURSORMZ: 281.05078 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N INCHI: SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 67 72.98392 346306 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 74.01507 283863 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02291 827252 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 77.03854 521830 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.04638 120533 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" 82.94495 880903 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" 84.98393 1283124 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 86.981 343059 86.9996 769428 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" 88.99662 143638 93.03351 162118 95.04912 101671 95.95278 318129 97.94984 188959 98.99956 272628 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 108.96062 2063400 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 108.98389 202040 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 110.95764 1817828 110.99954 428181 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" 112.00736 345511 112.95464 433826 112.99654 200756 120.96057 767340 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" 121.96833 230116 122.9576 476719 123.96544 138736 126.99448 167405 128.00226 153590 129.01007 358017 132.96057 325862 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 133.96841 103966 134.95764 253360 139.00568 578669 141.0027 190310 142.92157 253005 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" 144.91862 383260 144.96039 150685 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" 145.96832 1566089 146.95738 176457 146.97615 1077879 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" 147.96536 1044378 148.97318 611728 149.96242 189060 155.92929 436670 156.93715 136258 "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" 157.92636 445280 158.9342 106663 159.9234 123390 162.97105 132617 172.96664 1083530 174.9637 670213 179.92938 105015 180.93712 10068607 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 181.94046 798400 182.93411 9692896 183.93745 680038 184.93114 3163616 185.93451 205882 186.92819 316104 215.90605 329321 216.91383 2616866 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 217.90306 588985 218.91086 3429776 219.91414 418581 220.9079 1628241 221.91106 141636 222.90492 363600 NAME: delta-Hexachlorocyclohexane SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1842.6 PRECURSORMZ: 281.05093 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N INCHI: SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 64 72.98393 278143 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 74.01506 214194 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02293 518013 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 77.03854 288799 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 82.94495 712050 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" 83.9761 81808 84.98393 1053785 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 86.98099 275758 86.9996 633753 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" 88.9966 125559 95.95277 237072 97.94983 124336 98.99955 187424 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 108.96062 1616225 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 110.95763 1228166 110.99952 191925 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" 112.00737 242137 112.95466 285821 112.99653 120468 120.96056 649714 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" 121.96838 177990 122.95759 395447 123.96545 109075 126.9945 130020 128.00226 120090 129.01009 229560 131.08551 86136 132.09331 286660 132.96057 241360 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 134.9576 175381 139.00566 284244 141.0027 97317 142.92157 225892 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" 144.91859 316056 145.96832 1107286 146.95737 134826 146.9761 690179 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" 147.96533 788565 148.97316 351841 149.04472 106503 149.96242 145401 155.92929 310095 156.93709 89162 "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" 157.92638 310487 159.92337 99730 162.97104 103588 172.96663 731409 174.96368 513795 179.92935 90047 180.93712 7675515 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 181.94044 604221 182.93413 7615834 183.93747 530051 184.93115 2379905 185.93456 150188 186.92816 261535 215.90605 242267 216.91385 2368914 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 217.90308 446416 218.91084 2981816 219.91418 321257 220.9079 1422470 221.91119 116297 222.90492 315058 NAME: epsilon-Hexachlorocyclohexane SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1865.9 PRECURSORMZ: 281.05087 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N INCHI: SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 66 72.98395 291741 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 74.01508 267745 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02293 645762 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 77.03857 407601 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 81.06989 152702 82.94497 673940 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" 84.98395 1035156 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 86.98101 283576 86.99962 618649 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" 88.99663 125194 91.05424 106450 93.06989 158446 95.08552 100721 95.9528 233464 97.94984 143632 98.99961 194295 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 105.06988 296837 108.96065 1429628 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 110.95767 1247905 110.99956 295071 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" 112.00739 221602 112.95469 275146 112.99657 128338 120.96059 716472 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" 121.96841 174392 122.95764 459008 123.96548 95208 126.99451 163314 128.00226 160616 129.0101 267281 132.9606 235371 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 134.95764 169142 139.00571 368698 141.00276 121188 142.92163 271205 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" 144.91867 401776 144.96043 140369 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" 145.96837 1567280 146.95738 171615 146.97615 700540 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" 147.96539 1041368 148.97316 376093 149.96248 177884 155.92934 407584 157.92642 407006 159.92348 130633 162.97107 132921 172.96669 1120919 174.96374 678249 176.96088 94831 179.92947 145486 180.93716 8989883 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 181.94051 719388 182.93417 8633910 183.9375 609149 184.9312 2783688 185.93459 191050 186.92824 299606 215.9061 371951 216.9139 1742588 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 217.90309 565640 218.91093 2216978 219.90021 362516 220.90796 1072220 221.91115 116501 222.90498 216193 NAME: Pentachlorobenzene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1554.6 PRECURSORMZ: 247.85138 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6HCl5 INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 52 73.00726 304979 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 73.04676 364776 83.9761 512048 88.9566 338761 89.95515 291683 94.96823 264956 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" 95.97608 393485 105.9371 341048 106.93564 482397 107.97605 3027434 108.97946 331676 109.97312 1002613 117.93704 980587 119.9341 638600 123.92545 374543 124.92394 502738 125.92247 345898 130.94487 272813 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" 141.93704 1531404 142.94487 2193958 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" 143.93408 1129393 144.94188 1369258 158.93973 314515 166.92145 483781 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3" 168.91855 400213 176.90579 1314124 "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" 177.91357 1846280 178.9028 1333999 179.9106 1770860 180.89984 516547 181.90764 582234 195.92409 324503 197.92116 242608 212.88248 2178814 "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" 213.87181 480949 214.87953 2892730 215.88255 382112 216.87657 1383853 218.87372 314371 240.88866 2019893 242.88576 2530689 244.88281 1256784 246.8799 262926 247.85138 14920448 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" 248.85472 985790 249.84834 23894644 250.8517 1550090 251.84531 15203124 252.84865 896086 253.84238 4936534 254.84575 305542 255.83942 769271 NAME: Hexachlorobenzene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1744.5 PRECURSORMZ: 281.81253 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C6Cl6 INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N INCHI: SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 50 70.96829 270855 "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl" 71.08552 382184 75.02605 1021127 87.04404 610367 88.45273 156594 89.03851 155843 94.96831 460754 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" 96.98398 331128 105.93717 655143 106.93568 804273 107.93418 431393 117.9371 752050 119.93417 461349 129.9371 239527 131.93419 184843 140.90594 464817 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" 141.9371 3602775 142.90298 778037 143.93411 2203985 144.93742 252052 145.93115 332172 164.90585 200069 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3" 166.90286 191535 176.90585 1560908 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" 178.90289 1562723 180.89992 497093 197.13231 210614 211.87474 2434128 213.87176 3006915 214.87502 194827 215.86882 1516281 217.86581 327010 246.84361 2669540 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" 248.84064 4360202 249.84308 271439 250.83769 2734454 252.8347 890719 274.84982 224693 276.84674 342538 278.84402 236546 281.81253 7820156 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" 282.81589 506675 283.80948 15203980 284.81287 989666 285.80646 12114351 286.80984 798560 287.8035 5219412 288.80692 310973 289.80057 1266524 291.79761 166467 NAME: 2,4'-Dichlorodiphenyldichloroethylene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2107.7 PRECURSORMZ: 315.93729 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H8Cl4 INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N INCHI: SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 53 74.01511 394944 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02295 444058 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" 86.01511 178602 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 87.02296 949146 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 88.03078 337780 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 98.01513 347713 99.02296 498410 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 105.01131 1108692 105.51301 175727 106.00983 330483 109.99178 325102 110.99029 245844 121.99178 507204 122.99959 636034 "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" 123.99815 218896 125.03858 171452 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" 137.03854 208042 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 139.98009 224579 140.97861 232773 149.03854 338464 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 150.04634 514923 163.05415 312895 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 169.96837 260238 171.96541 191752 174.04633 1201023 175.05405 981373 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" 176.0619 4273755 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 177.06526 617277 193.06473 292976 199.03076 178828 "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" 210.02303 1979445 211.0309 597332 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" 212.02004 633392 213.02798 194279 244.99204 292362 "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True" 245.99974 16682564 247.00301 2590782 247.99667 10858925 248.99998 1604505 249.99373 1826956 250.99702 254898 279.96072 392015 280.96878 833549 "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True" 281.95779 408405 282.96579 791907 284.96292 237202 315.93729 2722342 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" 316.94058 387267 317.9343 3443356 318.93765 500840 319.9313 1639326 320.93466 240583 321.92834 344672 NAME: 2,4'-Dichlorodiphenyldichloroethane SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2185.6 PRECURSORMZ: 301.05832 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H10Cl4 INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N INCHI: SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 45 73.04679 131354 74.01508 294517 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02293 644146 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" 81.52684 168585 87.02294 253354 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 88.03076 502348 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 96.03378 185607 98.01511 114628 99.02293 163054 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 102.0464 235660 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 136.00738 306702 137.01518 190389 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 138.00444 170033 139.05411 210713 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 149.04478 232713 151.05408 141817 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.06187 171356 163.05412 752376 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 164.06189 715588 165.06973 6513828 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.0731 892465 174.04626 200568 176.0619 1447570 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 177.06973 574752 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" 178.07753 817903 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.08101 167836 199.03073 3164483 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" 200.0386 2224420 201.02777 1337845 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" 202.03563 809119 203.039 130910 212.03862 1373955 213.04192 258939 214.03564 441187 225.04282 242563 227.03664 199273 235.00748 11147123 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" 236.01079 1229978 237.00444 7034778 238.00777 782476 239.00148 1067891 239.09473 170807 245.99968 129434 247.99655 148575 299.06155 178785 NAME: 2,4'-Dichlorodiphenyltrichloroethane SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2336.2 PRECURSORMZ: 321.92813 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H9Cl5 INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 66 74.01512 136353 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02296 246773 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" 81.52686 99307 87.02296 170598 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 88.03078 237326 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 95.08556 54098 96.03386 84142 98.01511 73628 99.02293 133347 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 105.01132 139916 106.00983 68583 122.99962 112294 "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" 136.00743 264563 137.03857 91407 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 138.00446 122629 139.0542 70798 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 149.0448 101467 150.04646 108714 151.05409 63349 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 162.04633 55993 163.05417 408080 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 164.06194 426916 165.06979 2990469 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07317 423620 169.96838 74595 170.97615 83307 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2" 171.96542 60952 172.97319 85674 174.04628 144912 175.05412 119578 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" 176.06195 806894 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 177.06525 219859 178.07756 124331 193.0648 55929 199.03081 961054 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" 200.03867 842271 201.02788 433569 202.03577 280363 203.0389 58632 210.02304 143105 211.03131 74063 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" 211.06042 88326 212.0387 982343 213.04192 164529 214.03571 299552 232.992 56981 "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2" 235.00755 5386767 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" 236.01086 745878 237.00452 3435183 238.00786 476798 239.00159 583055 240.00508 74517 245.9997 865812 247.00273 174524 247.99672 583312 248.99971 114885 249.99384 103538 280.96875 119520 "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True" 281.97662 202429 282.96576 137895 283.97366 175790 284.9628 60788 285.97092 53943 315.93722 135226 317.93433 160217 319.9313 74795 NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2339.3 PRECURSORMZ: 319.89587 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl4O2 INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 66 70.07767 2036 77.03859 6958 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 82.07768 3058 83.97614 6197 84.98395 11067 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 92.06209 4710 96.98401 13512 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 97.98249 7298 99.0227 4665 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 104.06208 6710 105.06992 5648 106.07769 2621 109.10122 2898 112.97882 2565 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" 114.97585 3986 115.05426 5949 121.0647 23604 124.03071 3694 131.08556 4713 146.07253 2568 150.04442 6189 157.10101 2073 157.99173 5469 159.94757 9133 160.94627 7867 166.07744 4011 167.05536 4300 169.03456 3674 173.13238 2633 184.08829 6706 192.98012 2529 193.96837 54233 194.9959 2409 195.96542 39275 196.97511 4054 197.13187 2283 207.03224 3611 207.10199 3165 208.03175 2517 220.95566 2357 "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O" 225.04289 13755 227.92934 4071 228.93707 5130 "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3" 230.93425 12714 230.9808 2425 239.17924 2598 256.93222 52443 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" 257.93555 8501 258.92932 44747 260.9263 32075 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" 262.92346 2084 268.97861 2141 282.05096 2501 283.03036 2806 284.92712 22368 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" 286.92426 21218 288.92075 6964 319.89587 68609 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" 320.89963 19553 321.89291 201528 322.89581 15220 323.88989 78287 324.89316 4390 325.88702 5397 356.07016 17772 400.98398 2025 NAME: 2,4,4'-Trichlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1905.2 PRECURSORMZ: 255.96072 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3 INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 40 74.01511 362321 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02294 807502 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" 85.00729 127419 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01508 162282 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 87.02295 136960 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 92.00346 162225 93.01131 624346 94.00983 177287 98.01511 348515 99.02292 371828 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 109.99179 509319 110.99031 437917 122.01505 173550 123.02289 264199 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 124.03074 121914 125.03858 164032 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" 149.03853 339675 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 150.04633 2123600 151.05411 1159387 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.05743 136887 160.00731 174886 169.0647 381472 179.06027 251090 184.00728 147058 185.01515 189170 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True" 186.02295 7140482 187.02626 968763 188.01996 2351637 189.0233 237938 219.98402 467887 220.99208 328157 "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" 221.98102 380332 222.98904 230166 255.96072 10793160 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" 256.96405 1401491 257.9577 10422625 258.96109 1264260 259.95474 3346546 260.95807 411088 261.95181 365239 NAME: 2,2',4,5,5'-Pentachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2135 PRECURSORMZ: 323.88284 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 81 73.00732 49115 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 73.04685 53340 73.51125 59996 74.01511 165272 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02298 48845 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 85.00733 94807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01511 78988 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 91.49956 51376 92.0035 259166 92.5052 52327 93.00208 85932 96.98405 71619 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.01518 260689 99.02298 131533 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.9762 83899 108.98404 404978 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.98254 309832 110.98106 104312 119.99942 47711 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" 121.00726 59211 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01511 204103 123.02295 133375 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 126.97234 511145 127.97086 576667 128.4725 63082 128.96938 164455 131.9762 63983 137.03868 49392 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 143.95284 77054 144.45683 45391 144.95134 157259 145.45546 54036 146.01509 188732 147.02287 185153 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03073 179377 149.03859 224942 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 157.99167 61544 161.94116 68060 162.93964 75797 163.9382 67183 181.99173 80837 182.99957 204808 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 184.00738 1189237 184.9966 49662 185.01071 197139 186.0044 413810 187.00778 48114 193.96841 54801 205.92654 60721 217.96851 416228 218.97646 315808 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" 219.96552 305748 220.97353 187740 221.96256 73169 236.98686 72373 238.98399 48982 246.9825 79209 253.94518 3888313 254.94844 421478 255.94218 3700773 256.9455 395366 257.93924 1194810 258.9426 90453 259.93628 133179 287.90637 54496 288.91412 1152832 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" 289.91681 180443 290.91113 1581260 291.91388 164712 292.9082 700410 293.91098 62132 294.90521 164324 323.88284 2519352 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" 324.8862 253157 325.87982 4484672 326.88315 453855 327.8768 2812167 328.88016 331733 329.87387 899687 330.87717 113344 331.87085 152004 NAME: 2,3',4,4',5-Pentachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2262.5 PRECURSORMZ: 323.88257 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 58 74.01506 121761 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" 85.00724 50108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01505 74621 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 92.00343 189857 93.00198 69927 98.01509 182582 99.02291 88572 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.97611 56733 108.98394 260170 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.98245 208258 122.015 124258 123.0228 88868 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 126.97224 372193 127.47389 58260 127.97074 327513 128.96925 78844 132.98389 52453 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 143.95276 68973 144.9512 101142 146.01497 87971 147.0228 119807 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03061 117157 149.03848 150431 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 162.93951 64638 181.99155 57645 182.99936 127651 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 184.00722 833968 185.01054 166521 186.00423 268578 203.92932 79849 205.92633 77316 217.96829 343836 218.97614 174083 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" 219.96532 244678 220.97337 115430 221.96231 54197 236.98679 89669 246.98233 69443 253.94498 2202976 254.94827 311280 255.94197 1979242 256.94528 280347 257.93903 611890 258.94235 83724 259.93622 52433 287.90594 47028 289.90302 131453 290.91144 53359 291.91907 91471 323.88257 2916298 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" 324.88596 383362 325.87955 4664260 326.88287 585781 327.87649 2744785 328.87982 371195 329.87357 928666 330.8768 124664 331.87054 133304 NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2356.3 PRECURSORMZ: 357.84372 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 94 73.04677 37322 74.01508 72012 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 83.97615 65446 85.00729 78595 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01507 66445 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 90.49171 37211 91.05424 37488 91.49025 34765 98.01511 172025 107.97614 49246 108.48 59586 108.98397 318358 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.47859 71962 109.98247 259236 119.97612 55278 120.98383 37309 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" 121.00719 64004 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01503 147119 123.02286 50120 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 125.96446 166625 126.96297 137117 127.96152 53454 131.97612 90947 132.98392 99028 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 137.03859 34213 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 143.95274 477648 144.45442 39984 144.95125 623040 144.98379 36440 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" 145.45291 63006 145.94977 266997 146.015 149023 146.45143 35546 146.94829 47659 147.02281 93557 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03059 101898 149.04475 43584 156.98378 37056 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" 157.99165 61243 161.43738 36083 161.93176 63881 162.43587 58508 170.99942 34702 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" 179.92001 102524 180.91856 121919 180.96053 40100 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" 181.91713 37788 181.99161 246728 182.9994 191896 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 183.98871 96091 184.99641 39095 203.92938 41978 204.91838 34124 "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4" 215.95274 40255 216.96054 91272 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.96837 1054255 218.97166 204929 219.96539 671639 220.96874 80982 221.96242 111605 225.0428 37277 227.92924 48760 229.92635 43381 237.89034 38952 239.8875 62659 251.92935 229459 252.93759 212847 253.92645 220901 254.93457 204139 256.93176 63527 287.9061 2293216 288.90939 308496 289.90311 2906178 290.90637 378323 291.90015 1211029 292.90338 182757 293.89722 304835 294.90036 38263 322.87479 486244 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" 323.87903 84400 324.87183 781733 325.87616 58304 326.86887 491506 327.87302 57032 328.86588 149591 357.84372 1755078 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" 358.84705 227966 359.84067 3308778 360.84402 427879 361.83768 2589457 362.8411 338154 363.83466 1091533 364.83798 147240 365.8316 254076 NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2293.5 PRECURSORMZ: 367.8283 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N INCHI: SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 118 73.00729 49024 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 73.04681 57476 73.5112 29476 74.01509 67967 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 83.97617 56218 85.00727 64327 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.0151 55344 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 90.49173 44002 90.99567 32472 91.05427 27277 91.49959 30919 96.98402 30930 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.01512 133004 99.02289 39595 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.97611 84343 108.48003 50116 108.98398 298489 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.48566 54479 109.9825 215494 110.98105 61171 119.97614 49388 120.98393 29741 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" 121.00719 51469 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01508 119989 123.02285 49211 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 125.96448 145901 126.96298 139985 127.96149 45906 131.97614 77638 132.98392 81237 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 133.97311 43869 134.98088 36438 137.03854 32557 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 143.95279 426571 144.45441 46231 144.95128 518072 144.98401 28770 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" 145.45294 59909 145.9498 375499 146.01502 146001 146.4514 27963 146.94827 51493 147.02286 155576 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03067 82838 149.04477 38976 155.97597 38072 156.98386 37017 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" 157.99165 46142 160.93318 31362 161.43715 39863 161.9317 55568 162.43587 60388 162.93028 40911 163.43442 39603 168.98369 38898 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" 170.99942 33348 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" 178.92154 37180 "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" 179.9201 61517 180.91866 105500 180.96054 47535 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" 181.91719 31389 181.99167 171559 182.99937 165339 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 183.98871 80929 184.99661 45156 191.95267 32998 193.94952 25740 201.01007 28268 203.92946 46036 204.91864 27706 205.92651 44218 215.9528 32365 216.96065 79414 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.96841 914005 218.97163 174850 219.96542 573949 220.96875 82699 221.96249 94643 225.04279 34534 227.9294 34191 229.92654 34162 234.97116 27562 237.8904 26616 239.88756 32340 251.92949 188559 252.93764 185949 253.9265 225013 254.93463 178664 255.92358 91846 256.93185 63653 270.94806 36967 272.94516 26749 280.94339 29758 287.90616 1931071 288.90942 262630 289.90314 2492554 290.90637 318058 291.90021 1180105 292.90341 148383 293.89728 267800 294.90008 29057 322.87488 566478 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" 323.87881 99462 324.87186 932705 325.87595 121902 326.8689 579577 327.87176 72427 328.86597 185670 330.86307 28803 357.84375 1294426 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" 358.84711 162895 359.84073 2498988 360.84415 310415 361.83774 1928409 362.8411 245951 363.83472 820674 364.83807 103641 365.8316 195654 NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2504.8 PRECURSORMZ: 391.80481 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N INCHI: SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 122 73.00728 35826 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 73.0468 39971 74.01507 30362 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 83.97613 42210 85.00726 39218 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01507 36870 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 89.98776 40502 90.49173 45364 90.99559 27944 91.05424 30969 95.9761 22043 97.00721 20897 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" 98.01511 61238 106.94494 23188 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" 107.47217 27740 107.97608 102915 108.47995 57727 108.98386 33828 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.00729 67820 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" 110.0151 58007 117.9371 21693 119.9761 44531 119.99937 54729 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" 121.00717 34394 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01507 72476 125.46052 34042 125.96443 203426 126.45897 55841 126.96295 200972 127.46461 34183 127.96147 56168 130.94495 26910 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" 131.9761 86933 132.98379 60059 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 133.97319 34141 141.9371 26207 142.94493 112323 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" 143.94345 129582 143.976 29648 144.94194 57527 146.01498 170141 147.02278 73125 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 155.97597 41708 156.98387 30091 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" 157.97296 26358 160.93321 275102 161.43491 39307 161.93175 455646 162.43341 49854 162.93027 222075 163.43188 35040 163.92874 87935 166.94495 27256 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" 167.9761 40242 168.94196 23075 178.41779 25465 178.91216 42363 179.41618 34941 179.91072 44525 179.97597 100996 180.41473 45014 180.98386 75325 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" 181.99155 179822 182.99496 33027 191.95273 42602 193.94974 25912 195.9019 31066 196.90054 74280 197.89903 56754 198.89754 38073 203.92952 26883 204.96051 26554 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" 206.9763 20614 214.92139 24094 "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3" 215.95273 137657 216.96066 114687 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.94974 119056 218.95775 78085 219.94693 30079 237.8904 20626 251.92937 726661 252.93256 139554 253.92639 717337 254.92966 96889 255.92346 195870 256.92676 31453 261.89026 21240 263.88751 32346 285.89047 103154 286.89841 153754 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" 287.88745 151855 288.89545 191413 289.88464 85894 290.89255 94385 291.90131 37011 321.86694 1209727 322.87012 160656 323.86392 1933824 324.8671 247500 325.86096 1138098 326.8641 153575 327.85797 360189 328.86121 50951 329.85492 25574 356.83578 309802 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" 357.84088 47489 358.83282 517099 359.83777 90974 360.82986 440087 361.83398 69329 362.82694 180250 363.83026 22548 364.82376 28817 391.80481 803866 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" 392.80817 104528 393.80167 1690056 394.80502 232676 395.79871 1517478 396.80212 216255 397.79572 817244 398.79916 119227 399.79269 220494 NAME: 2,2',5,5'-Tetrachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1967.4 PRECURSORMZ: 289.92169 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 70 72.98392 71693 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 73.0468 80242 74.01507 336544 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02293 367713 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 85.00728 138714 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01507 161851 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 87.0229 93097 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 92.00343 567988 92.50509 85530 93.00199 198648 96.98392 115879 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.01507 404479 99.02289 308638 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 106.51041 78043 108.98396 201972 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.99176 853173 110.49343 97244 110.99026 579734 111.98881 85321 122.01504 252879 123.02286 360572 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 124.0307 133618 126.97225 267640 127.47623 73300 127.97077 254758 128.4747 72290 128.96934 80746 135.02289 83372 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" 144.96051 112378 "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" 145.95906 116038 146.01498 100325 146.99942 129562 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" 147.02281 222398 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03059 135381 149.03848 557144 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 150.04626 1694279 151.04958 235049 158.99947 82437 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" 160.00728 74173 169.96825 89886 184.00725 795416 185.01506 544444 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" 186.00429 337156 187.01213 154308 193.96826 82187 203.02562 305147 205.02272 95630 213.02127 202593 219.98395 7135788 220.98724 927331 221.98093 4612360 222.98428 591045 223.97798 763507 224.98137 92759 253.94502 129445 254.95282 3046484 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" 255.95593 477836 256.94983 2943332 257.95288 384284 258.94696 913976 259.94989 106619 260.94409 100056 289.92169 4850866 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" 290.92505 625450 291.91867 6226534 292.92203 807667 293.91571 2993889 294.91898 378662 295.91266 648459 296.91586 79360 NAME: 2,3',4,6-Tetrachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1958 PRECURSORMZ: 289.92172 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 61 74.01507 168854 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02292 192552 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" 85.00725 77142 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01504 81705 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 87.02292 61389 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 92.00343 345697 93.00201 111447 96.98399 67706 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.01508 239063 99.02291 155481 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 108.98396 127841 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.99177 414078 110.99027 278224 111.02286 62866 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" 121.02834 84986 122.01504 148529 123.02286 210108 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 124.03072 54174 126.97225 181145 127.47397 57521 127.97076 165187 128.9693 58802 146.015 98418 147.0228 89928 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 147.06548 86753 148.03066 69753 149.02322 1010868 150.04628 971692 151.04956 137323 160.0072 56012 177.09088 57300 182.99928 55799 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 184.00726 527912 185.01514 327636 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" 186.00426 222024 187.01215 91797 193.9682 60086 203.02564 159382 205.02277 57946 205.08565 57595 213.02129 110882 218.97629 61407 "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True" 219.98398 3719134 220.98724 579427 221.98097 2286110 222.98425 322337 223.97798 390997 253.94499 148375 254.95299 329668 "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" 255.94209 187557 256.94998 349915 257.9393 94393 258.94702 103314 289.92172 4329966 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" 290.92511 612410 291.9187 5407150 292.92203 783945 293.91571 2553950 294.91888 377218 295.91263 535235 296.91598 73875 NAME: 2,3',5',6-Tetrachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1964.7 PRECURSORMZ: 289.92172 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N INCHI: SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 51 74.01507 4419034 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02293 6029389 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 85.00727 2330167 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01507 2539083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 92.00343 10022139 93.00198 3206603 98.01509 7002333 99.02289 5541008 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 108.98393 1858136 "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.99176 9472445 110.99026 7249389 122.01502 2568782 123.02285 6152980 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 126.97224 4695100 127.47616 1590950 127.97076 4936486 128.47467 1699812 144.9839 1557854 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" 146.01492 1600908 146.99951 1744582 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" 147.0228 3618044 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03066 2657064 149.03845 9980351 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 150.04626 28800946 151.04962 2782250 169.96837 1575990 184.00726 15267581 185.01498 10438484 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" 186.0043 6247950 187.01201 3361732 203.02566 2998792 219.98396 114490120 220.98727 15845796 221.98094 75084184 222.98424 10050279 223.97798 12443963 224.98134 1557077 253.94496 3163522 254.9529 17607464 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" 255.94205 5443356 256.94998 17173664 257.95276 3018352 258.94696 5393340 289.92172 122066280 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" 290.92508 15353658 291.9187 154295952 292.92203 20451212 293.91568 61936836 294.91894 9001801 295.91263 11631765 296.91598 1904012 NAME: 2,2',3,4',5-Pentachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2134.2 PRECURSORMZ: 323.88272 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 89 73.00729 1413012 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 73.5112 828937 74.0151 2308691 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02293 862082 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 83.97614 948542 85.00729 1343116 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01511 1285818 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 91.49956 828504 92.00346 4153861 92.50514 619015 93.00204 1172871 96.98399 1005127 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.01511 3613357 99.02293 1828363 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.97612 1159370 108.98399 5734263 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.48568 742034 109.98249 4221164 110.981 1390199 119.97619 789206 120.98395 882507 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" 122.01507 3084588 123.02289 2629704 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 124.03074 616613 126.97229 8263970 127.47397 1095289 127.9708 8049811 128.47246 890525 128.96932 2529931 131.97607 880075 132.98396 1166189 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 134.01502 785739 134.981 694237 137.03859 789862 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 143.95277 1944843 144.45679 667913 144.95129 2619597 145.45532 834756 145.94984 1074221 146.01508 3121011 147.02284 2908670 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03067 2710110 149.0385 3709466 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 157.99167 883768 158.9995 623553 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" 162.93959 939836 163.93811 645968 181.99165 1207834 182.99951 3261786 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 184.00729 18871096 185.01062 3407926 186.00435 6227024 187.00768 727016 193.96832 875071 205.92641 584848 217.96838 6022010 218.9764 5208298 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" 219.96542 4627166 220.97346 3082795 221.96242 1099147 222.97046 618837 236.98692 1136109 238.98372 682602 246.98245 1204291 248.97952 815047 253.94508 57280164 254.94836 7761293 255.94206 55440044 256.9454 7009622 257.93912 17478932 258.94244 2150148 259.93622 2007112 287.90591 785468 288.914 23386100 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" 289.9169 3832980 290.91101 29685224 291.91394 4005193 292.90805 14183492 293.9111 1775306 294.90497 2984590 323.88272 35021692 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" 324.88605 4293714 325.87967 55625832 326.883 7154100 327.87665 34696428 328.87997 4499654 329.87372 11441034 330.87711 1418243 331.87076 1811195 NAME: 2,3,3',4,5-Pentachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2258.7 PRECURSORMZ: 323.88266 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 58 74.01507 1480924 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02294 969196 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" 85.00728 921775 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01508 788128 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 92.00344 3230023 93.00199 968051 98.01511 2377935 99.0229 1229602 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.97609 1234356 108.98396 4200307 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.98248 3404975 122.01504 2039627 123.02287 1803384 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 126.97226 5951016 127.97076 5522212 128.47243 704096 128.96927 1830038 131.97609 1113315 132.9839 900849 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 143.95276 2042551 144.95128 2883706 145.94977 1107744 146.01503 2175366 147.0228 1674502 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03064 1605556 149.0385 3296970 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 182.99945 2475054 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 184.00726 15100134 184.99654 711499 185.0106 2250271 186.00429 4730404 193.9682 768854 217.96837 5214658 218.97638 3481540 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" 219.96535 4231638 220.9735 2006493 236.98671 956661 246.98244 932084 253.94501 38403068 254.9483 5545256 255.94203 36823152 256.94534 3474397 257.93909 11322146 258.94244 1595360 259.93619 1010009 287.9061 1353893 288.91422 1334546 289.90314 1845523 290.91119 1870134 323.88266 43504888 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" 324.88602 3190552 325.87961 69130656 326.88296 5999174 327.87656 43809764 328.87994 5217890 329.87363 13903349 330.87698 1536312 331.87064 2172725 NAME: 3,3',4,5,5'-Pentachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2316.2 PRECURSORMZ: 323.88278 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 59 73.00732 876875 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 74.01511 2011304 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 83.97617 860068 85.00729 1040532 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.0151 1022134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 92.00346 3116206 93.00201 1008347 98.01513 2732094 99.02295 1703694 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.97613 934995 108.98399 4744768 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.9825 3377600 110.98101 1075884 122.0151 1821010 123.02293 1686068 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 126.9723 6111749 127.47396 862206 127.97081 5795984 128.96933 1829834 132.98396 949485 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 143.95281 1700985 144.95132 2217990 145.94981 882647 146.01504 1415864 147.02287 1890160 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03068 1831282 149.03856 2685573 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" 162.93965 883833 181.99164 899784 182.99953 2628383 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 184.00734 13264301 185.01067 2448793 186.00436 4226800 217.96843 5755302 218.97649 3884486 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" 219.96545 4241614 220.97359 2342590 221.96252 1004010 236.98683 1022114 246.98244 1003759 253.9451 34761116 254.94846 4932495 255.94211 33294622 256.94546 4374900 257.93915 10524256 258.9426 1364412 259.93628 1144513 287.90622 1272897 289.9032 1959947 291.90027 1307598 323.88278 47302104 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" 324.88611 6032019 325.87973 75422216 326.88306 9608936 327.87665 47349400 328.88004 6017132 329.87369 15151001 330.87704 1884597 331.87082 2327663 NAME: 2,3',4,4',5',6-Hexachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2305.4 PRECURSORMZ: 357.84381 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 92 73.0073 1335048 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 73.51123 663367 74.01509 1204484 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 83.97615 998969 85.0073 968546 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01511 936857 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 90.49174 938040 90.99562 645830 96.98392 624273 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.01512 2406776 99.0229 635152 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.97614 1442993 108.48004 1052114 108.98399 4852882 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.48563 1050958 109.9825 3702698 110.98102 955794 119.99947 774392 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" 121.0073 840742 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01508 2094049 123.02284 876160 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 125.96446 2576642 126.96302 2626334 127.96146 787590 131.97607 1444228 132.98396 1355399 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 133.97305 811757 134.98096 660191 143.95281 6949772 144.45444 783555 144.95129 8602262 145.45294 1003153 145.94981 6544343 146.015 2706630 146.94833 1072226 147.02284 3247631 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03064 1428140 157.99167 880584 161.43727 1004084 161.93185 812571 162.43571 1630895 162.93036 647704 163.43433 1031423 168.96046 708801 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" 179.9201 936038 180.91864 1703436 180.98376 924600 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" 181.99162 3164480 182.9994 3298858 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 183.98872 1449937 184.99651 991955 203.92941 801798 205.92648 847739 215.9528 576653 216.96071 1801653 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.96841 15290175 218.95776 1132590 218.97171 3016501 219.96544 9521972 220.96875 1373041 221.96251 1576848 227.92937 662560 229.92647 597331 251.92946 3722046 252.93759 3722838 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" 253.92647 4167814 254.9346 3586176 255.92349 1614014 256.9317 1169147 287.90616 31820882 288.90948 4399560 289.90314 40485136 290.90652 5437886 291.90018 19605134 292.9035 2509861 293.89728 4191456 322.87485 2923034 "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" 323.86426 1060358 324.87192 4496002 325.88031 1103428 326.86893 2946534 328.86588 924025 357.84381 29869508 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" 358.84717 3866049 359.84076 57028544 360.84412 7236262 361.83771 44783812 362.84116 5676280 363.83475 18634246 364.83789 2427742 365.8316 4302496 366.83496 572278 NAME: 2,3,3',4,5,6-Hexachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2357.8 PRECURSORMZ: 357.84369 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 104 73.00728 251454 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 74.01508 366070 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02293 367961 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" 83.97616 294491 85.00725 418892 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 91.49953 283128 97.00732 392521 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" 98.01509 281507 99.0229 311640 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.97608 369111 108.98394 2181578 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.48558 387763 109.98245 1440639 117.93705 337337 119.9761 662423 121.00717 360073 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01502 771255 125.96442 1266073 126.4661 469269 126.96294 1219177 127.46696 284794 127.96144 370956 130.94495 291081 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" 131.97609 1442170 132.98392 280461 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 133.97316 427863 137.03851 291538 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" 140.90581 244690 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" 141.93709 752446 142.94496 411002 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" 143.95274 3565736 144.45436 410113 144.95126 3051477 145.4529 489107 145.94975 2040617 146.01498 660408 146.94827 302051 147.02278 1216762 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03061 1193733 155.976 686115 156.98384 241009 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" 160.9332 479063 161.43729 318829 161.93172 885015 162.43593 434564 162.93028 514086 163.43434 281251 165.937 240996 166.94475 296857 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" 178.92156 572332 "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3" 179.92006 424405 180.91855 279969 181.99159 636678 182.9994 1461336 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 183.98869 498377 184.99644 448225 193.96831 312512 201.91365 313873 216.96062 658632 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.96834 8389829 218.95766 336845 218.97162 1529098 219.96535 5302854 220.96874 812624 221.96239 939484 225.91354 407466 227.91072 344461 238.87964 396996 "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5" 250.87978 263145 "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5" 251.92937 1710636 252.93752 1529643 253.92641 1861917 254.93452 1343625 255.92345 771049 256.93155 451566 263.8877 253133 273.84851 239282 286.89822 293085 "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True" 287.90607 15321887 288.90939 2391700 289.90305 19137548 290.9064 2805571 291.90012 8967636 292.90341 1243676 293.89719 1968694 294.90045 260167 321.86688 456940 322.87491 830664 "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True" 323.86408 1063280 324.87186 1337288 325.87997 909981 326.8689 909766 327.87738 399537 328.86572 300288 357.84369 12992713 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" 358.84708 1856743 359.84064 23564186 360.84399 3399987 361.83758 18467184 362.841 2580178 363.8346 7369355 364.83792 1125528 365.83151 1612944 366.83478 258171 NAME: 2,3,3',4',5',6-Hexachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2356.1 PRECURSORMZ: 357.84381 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 97 73.00728 2001439 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 73.5112 888113 74.0151 1842665 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 83.97616 1526535 85.00728 1628015 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01511 1366227 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 90.49174 1248544 90.99564 830658 91.49023 894521 97.00726 917867 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" 98.01511 3617165 99.02293 870585 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 107.9761 2254180 108.48005 1358138 108.984 7655590 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.4786 1433628 109.98252 5312850 110.981 1364056 119.97611 1175901 121.00717 1206170 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01506 3341147 123.0229 1207866 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" 125.96448 4264626 126.963 3894158 127.96148 1312804 131.97615 2122677 132.98395 2094210 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 133.97311 1194141 134.981 1058660 143.95281 9675491 144.45444 1069360 144.95131 12390048 145.45296 1478164 145.9498 9017158 146.01502 3783948 146.94832 1226440 147.02284 4203972 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03068 2326924 155.97601 847179 156.98384 888677 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" 157.99176 1209532 160.9332 1034838 161.43747 884724 161.93181 1728172 162.4357 1288316 162.93034 1094655 163.43446 823267 168.9418 1008663 178.92152 917980 "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" 179.92004 2443621 180.91858 3005291 180.96042 1552710 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" 181.9171 899890 181.99164 4571687 182.9994 5260609 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 183.98871 1973912 184.99644 1452372 204.96062 874804 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" 205.92647 841973 215.95279 1051354 216.96068 2733484 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.9684 22377460 218.95779 1576934 218.97174 4294898 219.96542 14193202 220.96875 2031920 221.96251 2304943 227.92946 916763 229.9265 891234 251.92946 5269947 252.93761 5308805 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" 253.92647 5806923 254.93456 5061928 255.92364 2290014 256.93173 1722982 287.90616 45088884 288.90945 6196442 289.90314 59052752 290.90646 7574166 291.90018 28169676 292.90353 3448884 293.89725 5903061 322.87488 3360516 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True" 323.86414 1393039 324.87201 5498215 325.88 1072410 326.86902 3467760 328.86612 1026676 357.84381 42607844 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" 358.84717 5473458 359.84076 82236640 360.84412 9960571 361.83771 65406020 362.8411 8307757 363.83472 27444266 364.83804 3473612 365.83157 6450292 NAME: 2,3,3',4',5,6-Hexachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2360.8 PRECURSORMZ: 357.84372 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 64 73.00726 154588 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 73.51115 91322 74.01509 134361 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 83.97617 98881 85.00727 170146 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01511 102755 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 90.49174 89333 98.01509 225434 107.9761 167810 108.98396 759054 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.47864 122336 109.98246 518143 110.98093 103489 122.01506 144111 125.96446 384918 126.96297 218407 127.9615 97388 132.98395 173538 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 133.97313 114920 134.98091 80850 143.95276 815390 144.95126 946592 145.45296 135219 145.94977 711756 146.01497 302571 146.94824 145203 147.02278 427874 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 148.03062 155194 155.976 94804 156.98393 95909 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" 161.93175 198254 179.92004 163013 180.91862 247130 180.98372 123165 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" 181.99158 243818 182.9994 485271 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" 215.95264 95630 216.96062 199742 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.96837 1874667 219.96538 1460507 221.96242 234049 227.92929 97301 251.9294 481983 252.93759 283269 253.92644 248543 254.93457 392285 255.9236 147868 256.93167 91341 287.9061 4360092 289.90308 5085083 291.90015 2231100 292.90344 100469 293.89719 614535 324.87192 131577 326.86899 86336 357.84372 3741015 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" 358.84705 137305 359.8407 7998616 360.84406 219766 361.83765 6181728 362.84106 418871 363.83469 2647986 364.83792 132998 365.8316 613472 NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2504.6 PRECURSORMZ: 391.8049 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N INCHI: SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 111 73.00729 686542 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" 83.97612 850771 85.00726 799356 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 86.01504 566243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 89.98778 744837 90.49172 869000 90.99555 556373 95.9761 396846 97.00728 396039 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" 98.01509 1184580 107.4722 377646 107.97611 1843994 108.48001 947860 108.98396 967585 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 109.00729 1650626 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" 109.47855 465996 109.97317 377732 119.97607 965078 121.0073 645557 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" 122.01503 1032812 125.4605 481384 125.96442 2729466 126.45908 832848 126.96295 3234580 127.46458 577505 127.96147 1035292 130.94495 446993 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" 131.97609 1901284 132.98389 810102 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" 133.9731 832827 142.94493 2009310 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True" 143.94344 3052032 143.97606 912445 144.94199 1849272 145.00717 602062 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" 146.01498 2816083 147.02275 992037 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" 155.97592 643607 156.98392 515365 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" 160.93323 4261446 161.43488 527440 161.93172 5616810 162.93024 4427104 163.43192 385800 163.92874 1136300 166.9449 477973 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" 167.97598 532801 168.94173 491041 177.9138 520576 178.91214 776584 179.41621 717685 179.91071 748976 179.97597 1560750 180.41482 687004 180.90932 467136 180.98372 739782 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" 181.99158 2960392 182.99484 582080 183.98863 664792 191.95254 463413 195.90207 515974 196.90053 1237884 197.89908 1155779 198.89745 626518 215.9527 2484207 216.96065 2488143 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" 217.94972 1323736 218.95773 1026709 219.94688 524760 227.9294 381561 250.92168 860071 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" 251.92937 11578834 252.93257 1989226 253.92639 11297232 254.92964 1216110 255.92346 3549350 256.92673 384236 257.9205 422028 263.88754 408944 285.89041 1803433 286.89853 2707007 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" 287.88751 2580656 288.89554 3512341 289.88452 658130 290.89258 1751022 291.88159 554055 292.8895 424499 321.86694 17859912 322.87021 1279525 323.86392 30706872 324.86725 930191 325.86093 19753512 326.8642 1665235 327.858 6149699 329.8551 1037769 356.83582 1109290 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" 357.84363 755315 358.83286 2486036 360.83002 2171418 361.83694 707133 362.82703 994409 391.8049 14021705 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" 392.80823 2225136 393.8017 37165104 395.79868 35567436 396.80209 2538994 397.79565 18712486 398.79907 1073375 399.79269 5893396 400.79611 756458 401.78964 1083357 NAME: cis-Prallethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2097 PRECURSORMZ: 286.00912 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H24O3 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N INCHI: SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 55 73.0468 3485 76.03073 1644 "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False" 77.03854 32650 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" 78.0464 7447 "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" 78.91778 2961 79.05421 56670 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" 80.05754 4737 80.91573 2058 81.06987 117038 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07319 7959 91.05422 23102 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" 92.06198 2986 "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" 93.06988 14246 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" 94.04131 2323 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08552 28791 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" 102.04638 1524 "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False" 103.05421 25609 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" 104.06206 3414 "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" 105.06987 34198 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" 106.07764 5773 "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False" 107.08547 6811 "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" 108.09332 1405 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" 109.1012 2065 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 115.05417 4875 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.08539 3852 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.10109 9429 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 123.11674 131100 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12013 13878 125.0961 2212 "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True" 128.06197 3102 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 131.08553 2737 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 132.05704 3447 "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" 133.06474 6882 "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" 134.07254 7743 "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" 135.08041 1973 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True" 141.06972 2602 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 147.06545 2056 151.024 3887 152.06171 2474 153.0033 2716 153.09091 9960 "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" 155.08537 1426 168.11444 4821 183.08006 1611 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" 192.98 1683 193.04964 3039 208.03142 1634 209.01143 4096 221.08415 2379 265.01968 1850 281.05096 1431 361.02612 1588 401.05399 2560 415.10605 1637 549.16034 1658 NAME: trans-Prallethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2102.2 PRECURSORMZ: 299.06155 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H24O3 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N INCHI: SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 64 77.03857 29518 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" 78.04642 7631 "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" 78.91779 1802 79.05423 56765 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" 81.06989 100583 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07321 7537 83.08548 2844 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" 89.03858 1418 "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True" 91.05425 21011 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" 92.06204 1650 "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" 93.06992 10489 "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" 93.94123 1736 95.08554 30522 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" 96.0933 1893 "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False" 103.05423 21984 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" 104.06204 3310 "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" 105.0699 26431 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" 106.07321 5806 107.0855 5804 "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" 108.09332 1848 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" 109.10122 5441 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 115.05421 1417 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 118.07763 1419 119.08559 2463 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.10115 10034 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 123.11678 115400 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12021 14638 125.05972 2925 "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" 125.13243 1409 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" 128.06198 1960 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06984 1221 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.08556 1872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 132.05708 3865 "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" 133.01358 1281 133.06479 7864 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" 134.07256 7547 "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" 135.1167 1294 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" 138.98785 1304 145.06476 1588 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 149.04478 2719 150.04439 1243 151.02402 1378 151.04156 1492 153.09096 6850 "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" 154.09404 1629 155.08533 1206 167.05531 1414 168.11443 4174 173.94962 1526 194.99611 1534 211.06036 3222 221.08429 2537 227.02205 2978 229.00137 1221 239.09489 2157 281.05093 2444 283.0304 7340 295.10284 1200 299.06155 2721 327.03543 2045 341.0874 3375 360.02823 1600 387.00201 1986 490.1243 1179 NAME: cis-Resmethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2394.5 PRECURSORMZ: 338.18805 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H26O3 INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N INCHI: SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 74 70.07769 3510 "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" 71.08552 21197 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" 73.04678 4767 77.03856 8628 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04642 5465 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05422 23285 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.06203 1944 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" 80.91578 1887 81.06989 96153 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.0732 7502 83.0855 23717 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" 84.09337 2735 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False" 85.10119 24189 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" 86.10468 2479 89.03863 2639 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05424 36454 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 92.06204 4145 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" 93.06994 8173 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" 95.08553 26969 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 96.0934 2220 "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False" 97.10121 4761 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" 99.11684 4921 "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True" 102.0464 3306 "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" 103.05421 3584 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" 105.06991 6015 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" 107.0855 7005 "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" 109.10118 7318 "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 110.10897 6989 111.11683 5002 "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" 113.13242 3659 "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True" 115.05422 47963 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" 116.05765 8746 117.06983 8991 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" 118.07777 2249 121.06471 8312 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" 123.11678 83964 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12018 9484 125.13243 2098 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" 127.05419 4706 "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" 127.14809 2727 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" 128.06203 177502 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" 129.06982 31044 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" 130.07781 2865 139.05428 4981 "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" 141.06978 38413 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" 142.07774 12383 143.08548 134305 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" 144.08881 15731 145.0648 6924 "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" 146.07256 2016 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" 151.02396 2692 152.06186 2647 153.06976 4249 "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" 155.06021 13523 157.06473 5177 "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" 165.06975 1897 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07332 3661 170.07254 5459 171.08034 39488 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" 172.08814 23004 184.0881 2283 191.00064 5279 207.03218 3478 210.01092 2131 223.06355 3839 239.09477 5068 268.97839 1807 279.17487 3177 "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O" 281.05112 4049 285.0094 2923 285.07959 2107 299.06152 4915 355.06982 4485 359.02862 3360 NAME: trans-Resmethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2407.6 PRECURSORMZ: 326.96612 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H26O3 INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N INCHI: SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 59 76.03077 6235 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.0386 12240 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04644 15050 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05426 82590 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.05761 11321 81.06992 335579 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07323 21731 83.04916 29385 "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True" 89.03862 15634 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05428 124019 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 92.06211 14026 "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" 93.06996 23327 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" 94.04138 10329 "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08557 69865 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 102.04643 12473 "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" 103.05426 8861 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" 104.06209 7170 "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False" 105.06993 16792 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" 107.08557 19992 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" 109.10123 7041 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 110.10907 13938 115.05426 157655 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" 116.05762 25247 117.06988 27691 "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" 119.08554 11783 "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True" 121.06481 8628 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" 121.10121 29752 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 123.11682 327467 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12019 31329 126.0463 7522 127.05415 17997 "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" 128.06206 570465 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" 129.06545 101824 139.05429 12926 "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" 141.06987 120877 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" 142.07777 39941 143.08553 382121 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" 144.08888 54648 145.06479 32280 "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" 146.07268 5936 "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" 147.06563 14518 147.08026 8246 "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True" 149.04482 6220 151.11166 5992 "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True" 152.062 14102 153.06979 5850 "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" 155.06035 34942 157.06483 17003 "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" 161.05974 5743 "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True" 166.09874 14167 "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False" 170.07251 10417 171.08035 112530 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" 172.08826 62862 203.14313 10474 "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O" 207.03226 8127 239.09486 13133 279.17438 14067 "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O" 285.00973 6077 323.16406 7549 "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True" NAME: cis-Tetramethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2448.8 PRECURSORMZ: 327.03519 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H25NO4 INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N INCHI: SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 41 70.07772 3204 "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" 77.03857 16516 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.91779 3265 79.05423 3114 "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" 80.06206 11895 "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" 80.91577 6056 82.07771 7123 "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False" 83.08552 6697 "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True" 91.05425 15744 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06992 14017 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" 93.94128 3024 95.08553 9494 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 105.06993 12040 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.04131 2863 "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False" 107.04915 18566 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 108.05692 11930 "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" 109.10126 5001 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 121.06472 7453 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 123.1168 10641 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 128.06204 3733 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 135.04404 32272 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" 153.06984 2976 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 155.08527 4164 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 164.07051 278034 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" 165.07387 29044 167.05531 3470 183.08028 15423 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" 211.00819 4021 211.06033 5791 225.04283 13760 225.11238 4767 "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4" 226.04178 4429 227.0221 5511 229.00142 4649 239.09482 2864 265.01965 3277 266.99908 6288 281.05106 3075 282.05084 3896 "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2" 359.02835 3395 360.02795 3051 NAME: trans-Tetramethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2468 PRECURSORMZ: 327.03525 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H25NO4 INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N INCHI: SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 22 77.0386 85960 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.05426 185780 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" 80.06209 39322 "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" 81.06992 238572 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07327 18511 91.05428 70720 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06995 81922 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" 94.04137 19517 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08556 74522 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 105.06994 26822 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.04917 218032 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 108.05698 47704 "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" 120.0808 17837 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 121.10122 38092 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 123.11681 214163 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12022 18323 135.04407 149140 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" 136.0394 27262 "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True" 164.07054 1199881 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" 165.07394 163046 167.0855 14565 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" 182.10455 14693 NAME: Bifenthrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2464.2 PRECURSORMZ: 355.06982 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H22ClF3O2 INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N INCHI: SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 21 77.03857 56682 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 91.05428 100368 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True" 115.05423 122107 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 127.03537 55190 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" 139.05417 57087 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.05103 322726 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" 152.062 292204 153.06981 394468 "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True" 154.07318 73353 164.062 117682 165.06984 3238298 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" 166.07752 3989494 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" 167.08099 657728 168.08434 59478 176.06198 72465 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 178.07765 460872 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.08542 552822 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 180.0932 388519 181.10103 5209914 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" 182.10442 725352 183.10777 59089 NAME: Fenpropathrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2481.2 PRECURSORMZ: 349.16678 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H23NO3 INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N INCHI: SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 69 75.02606 21733 76.03074 29588 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.03857 105064 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04642 27807 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05424 69907 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 81.06988 63172 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 83.04913 171589 "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" 84.09336 60414 "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False" 88.03075 28879 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 89.03857 32140 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05426 46676 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06992 20062 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.04134 21484 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08555 196618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 97.1012 651080 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" 98.10455 46424 103.04164 30056 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N" 109.06481 20103 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" 114.03384 84286 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05422 147127 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04945 105405 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 123.0804 87746 "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O" 125.09609 349595 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" 126.0994 27717 127.05423 26839 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" 139.0542 55523 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 140.04935 33649 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.06982 234500 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07312 31073 151.02402 50197 152.06195 372541 153.06973 218476 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07329 44228 155.0603 40137 165.06982 21401 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 167.05533 74360 168.05702 57491 169.06464 131102 "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 170.06793 20079 177.0573 21624 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" 178.06494 48570 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" 179.06027 46954 180.08066 340758 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06464 1984242 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06801 282913 183.08025 39950 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 190.06497 31057 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" 197.05971 37224 "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 198.06734 23097 "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" 206.05997 122488 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.03224 40348 207.06775 61437 208.07568 119643 "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" 209.08347 322968 210.06744 257220 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" 211.06042 41834 219.0679 42983 225.04282 93236 227.02205 36968 239.09485 76553 247.09908 23685 265.0733 507390 266.07654 85455 290.15393 29532 "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO" 299.06155 100278 304.16953 40606 "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO" 334.14356 86672 "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True" 349.16678 32043 "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False" 359.02826 32863 NAME: cis-Phenothrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2517.1 PRECURSORMZ: 344.97644 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H26O3 INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N INCHI: SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 62 71.08557 2068 "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" 73.04684 3255 74.01511 2771 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 77.03858 17028 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04645 6383 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05424 34612 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.06201 2646 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" 81.06992 139601 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07329 10900 83.08548 4451 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" 85.10121 3210 "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" 89.03856 20323 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" 90.04649 3300 "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" 91.05427 21053 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" 93.06995 12634 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" 94.04136 2226 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08556 28649 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 97.10124 3940 "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" 105.06994 10218 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.08556 8615 "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" 109.10121 5332 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 115.05421 24369 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.062 4087 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.06989 2007 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 121.06476 16522 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 123.1168 159763 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12017 20311 127.05409 2537 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" 128.06204 13877 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06984 9809 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.08556 2872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 139.05412 6769 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.06985 13690 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07776 3222 145.06485 3199 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 147.06561 2715 152.06195 14319 153.06979 47488 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07768 19145 155.08546 29344 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.08885 7023 164.06192 2460 165.06982 39600 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07314 7208 168.05693 45313 169.06473 11368 "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 181.06467 22646 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 182.07252 15465 "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" 183.08037 191193 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.08824 50440 185.09148 5285 191.00078 2084 193.04996 3269 197.05969 2005 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" 207.03229 4256 226.04187 8326 235.11165 2640 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O" 252.07819 2175 266.99912 2135 281.05112 2430 299.06162 2428 355.0697 6142 NAME: trans-Phenothrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2532.4 PRECURSORMZ: 344.97592 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H26O3 INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N INCHI: SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 55 73.04681 13420 77.03858 52518 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04643 28011 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05424 189951 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.05762 13406 81.0699 671296 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07324 50495 89.03859 85456 "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" 90.04642 15755 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" 91.05425 99517 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" 92.06212 10222 "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False" 93.06994 30829 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" 95.08554 142619 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 97.10126 8682 "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" 103.05421 10791 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06992 48131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.08554 43491 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" 109.1012 17047 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 115.05424 89082 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.05759 19074 121.10118 71248 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 122.10449 9420 123.1168 858460 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12022 93773 127.05424 11767 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" 128.06203 76050 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06982 53668 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 139.05417 29552 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.06985 61809 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07764 15454 145.06483 15527 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 149.04478 19722 152.06195 54945 153.06978 212194 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07761 86475 155.08539 129738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.09328 29425 157.10109 10623 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" 164.06201 17449 165.06981 177375 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07312 30136 168.0569 209911 169.06468 60402 "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 181.06467 122415 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 182.0726 53973 "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" 183.08034 808940 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.08366 223484 185.09157 14542 193.07591 14464 197.05942 16694 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" 198.06747 8806 "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" 209.01154 9507 225.04285 10057 227.02208 10678 252.07805 12081 NAME: cis-Cyphenothrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2652.8 PRECURSORMZ: 375.18237 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C24H25NO3 INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N INCHI: SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 69 76.0308 4979 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.03858 42402 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04642 8623 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05424 98211 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.0576 11842 81.0699 373502 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07323 20638 83.04915 9802 "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" 88.03082 3963 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 89.03857 5668 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05426 45265 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.06207 4737 "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False" 93.06992 40490 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" 94.04136 6308 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08556 86727 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 96.08891 8937 97.06485 11502 "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" 97.10121 13769 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" 103.05417 4774 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06989 23485 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.08554 19232 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" 109.10122 12700 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 111.04412 4320 "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True" 114.03388 14935 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05422 30482 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04941 10578 "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 119.08559 5121 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.10117 99111 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 122.10449 10491 123.11679 378371 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12021 39539 126.04621 3840 139.05421 13615 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 139.11174 22582 "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" 140.04938 5227 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.06981 30149 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07314 6038 149.09592 5489 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" 151.02406 13523 152.06197 84833 153.06972 47916 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07307 9579 155.06023 7438 155.0854 7302 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 165.06978 4995 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 167.05531 23188 167.10655 23884 "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" 168.05695 20042 169.0647 25870 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 170.06805 3908 177.05734 4641 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" 178.07764 9313 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.0603 5629 180.08072 42508 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06468 253709 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06807 37325 190.06493 6970 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" 197.05975 11441 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 198.06735 4936 "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" 206.06003 26244 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.03218 16884 207.06807 15919 208.03154 8365 209.08353 41255 210.08673 6747 211.0605 5062 226.04187 4267 252.07782 10732 "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" 299.06155 4258 NAME: trans-Cyphenothrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2656.7 PRECURSORMZ: 365.31995 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C24H25NO3 INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N INCHI: SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 64 75.02611 4378 77.03859 35509 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04643 4554 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05425 78019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.05759 7270 81.06992 305071 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07324 21961 83.08556 8374 "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" 87.04401 3452 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" 88.03074 5432 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 91.05428 38140 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06995 32349 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" 94.04137 4757 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08556 70935 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 96.08889 3834 97.1012 10088 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" 103.0542 5766 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06992 18854 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.08553 14383 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" 109.10126 8980 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 114.0338 14910 "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05424 25587 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04938 10372 "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 119.0855 5175 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.06481 4597 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 121.10118 81102 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 122.10458 8481 123.11681 320912 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12022 32617 127.05429 3815 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" 139.05426 10204 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 139.11171 20968 "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" 140.04938 5273 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.06984 25699 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 149.04482 6578 149.09604 4960 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" 151.02403 9407 152.06198 71352 153.06979 33407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07314 6561 155.08548 6155 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 167.05533 20198 167.10664 16279 "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" 168.05704 14904 169.06467 21256 "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 178.0649 6974 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" 179.08545 8206 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 180.08069 34821 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06468 207550 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06816 29384 183.08026 5955 "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 190.06496 5926 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" 197.05975 7559 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 198.06731 3217 "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" 206.05997 20629 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.0323 12998 207.10205 11773 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" 208.03143 7608 209.08356 33809 210.08681 4434 223.06329 3229 228.02113 3623 252.07788 8357 "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" 355.06982 6181 NAME: Flucythrinate_isomer1 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2833.7 PRECURSORMZ: 451.1593 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C26H23F2NO4 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N INCHI: SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 73 77.03861 47578 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04647 12606 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" 79.05428 17752 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" 89.03862 21908 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.04646 22093 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" 91.05431 44702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 94.0414 14884 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.04922 24032 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 103.05429 10637 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06999 17936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.04141 8249 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" 107.0492 208568 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 108.0525 24633 114.03388 15984 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05429 52515 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04954 20987 "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 117.06991 17562 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 119.08565 9800 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.06486 18386 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 123.04408 11835 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" 127.03095 33413 128.06209 7807 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06988 13217 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.08559 13625 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" 132.04445 9814 "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True" 133.06486 25170 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 134.07266 8643 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O" 139.0542 13285 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.06993 43487 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07774 9875 145.06477 7872 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 149.04489 16185 151.02416 15217 152.06204 84996 153.06985 50974 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07765 14273 155.06035 11997 156.03812 24124 157.04596 741528 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" 158.04932 68372 163.00771 22953 165.00484 11601 167.05547 9069 168.05705 23979 169.06476 25196 "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 171.06155 59081 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" 173.04094 41608 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" 178.06508 14396 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" 180.08073 59033 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06477 339918 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06821 48509 183.08055 14893 "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.03307 141135 185.03645 13253 190.06508 8658 197.05983 29711 "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 198.06772 12695 "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" 199.0929 314386 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" 200.09628 40481 201.03586 19271 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" 202.0388 8323 206.06018 26498 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.03235 15731 207.06795 15243 "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False" 208.07593 20273 "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" 209.01166 71986 209.08366 64899 "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" 210.08688 10189 210.99083 7675 225.04298 244372 225.07846 244219 226.04186 47316 451.1593 18375 "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False" NAME: Flucythrinate_isomer2 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2862.3 PRECURSORMZ: 451.15881 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C26H23F2NO4 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N INCHI: SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 61 75.02608 9835 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" 78.04642 11877 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" 90.04644 11871 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" 92.06208 7175 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 95.04919 16920 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 95.08556 19345 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 103.05427 8719 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06992 6626 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.04916 145936 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 108.05249 18718 114.03386 12011 "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05424 36857 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 117.06983 10023 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 119.08559 7378 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.06478 13114 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 128.06198 6557 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 133.06477 21167 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 134.03618 6817 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" 141.06984 26395 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 145.10106 8976 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 151.02406 7548 152.06195 11820 153.06979 34890 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07327 8230 155.08554 9240 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.0379 21817 157.04588 548015 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" 158.04922 48818 168.05705 12295 169.03459 8562 "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4" 169.06462 22589 "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 171.06145 38776 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" 173.04086 17505 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" 178.07767 7732 180.08067 27264 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06467 183257 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06808 17540 183.08017 12481 "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.03294 90567 184.08815 8372 185.03638 6447 197.05974 8016 "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 199.0928 214037 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" 200.09621 18311 201.03571 30565 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" 206.06012 15284 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.03229 15547 207.10191 11469 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" 209.08356 37763 "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" 210.08676 6151 210.99084 6629 211.06044 7976 225.04286 126499 225.07837 142583 226.04186 36572 227.02212 21444 266.99918 6939 281.05106 7481 283.03043 6404 "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2" 285.00973 9335 "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F" 299.06162 5597 "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2" NAME: cis-Fenvalerate SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2945 PRECURSORMZ: 419.1279 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C25H22ClNO3 INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N INCHI: SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 65 75.02608 14592 77.03857 59264 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04643 17589 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05424 12359 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 88.03068 11536 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 89.03858 111874 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.04639 17455 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" 91.05426 37782 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 95.08555 16786 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 103.05421 34196 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.0699 13386 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 113.01526 26712 "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True" 114.03378 33206 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05422 155035 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06203 64961 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.06986 40815 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 124.00746 61833 125.01525 1120647 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" 126.01859 112807 127.01228 363147 128.06203 41546 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06982 15483 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.08546 12477 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" 139.03087 90597 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" 140.04958 12352 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.01009 65617 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 141.06985 132381 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 143.00719 13904 147.03142 35364 151.02403 31766 152.00226 300698 152.06195 132072 153.06975 77394 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 153.99933 56006 154.07773 15741 155.0602 16457 165.06978 15733 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 167.06209 205940 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" 168.0569 58484 "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" 169.03464 41486 169.06471 162993 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 170.0126 11503 170.07259 35482 "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False" 171.00203 11332 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl" 178.0649 17341 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" 179.06042 13127 180.08061 85110 "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06465 479338 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06808 69678 190.06514 11516 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" 197.05952 60943 "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 198.06729 29730 "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" 206.06001 44585 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.03223 29534 207.06813 23357 208.03139 26373 209.01155 16664 209.08351 115820 210.08673 22656 223.06335 12484 225.04283 602857 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" 225.07832 590504 226.04164 90837 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 285.00961 12327 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" 419.1279 30668 "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" NAME: trans-Fenvalerate SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2965.3 PRECURSORMZ: 419.12869 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C25H22ClNO3 INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N INCHI: SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 82 71.08554 7711 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" 73.04681 10862 77.03858 16299 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05424 8628 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.06208 3330 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" 80.91576 3133 81.06988 3747 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 83.08556 3097 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" 87.04416 3656 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" 88.03076 3573 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 89.03856 28448 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05426 16170 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06995 3924 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.04134 13047 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08552 3618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 96.0934 3031 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" 102.04642 3711 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 103.05428 5490 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.06204 3832 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 105.06993 7059 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 109.10121 3341 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" 114.03381 7158 "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05422 19832 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06208 20080 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.06985 12445 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 121.06476 6311 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 124.00743 14435 125.01526 302741 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" 126.01864 26226 127.01229 74137 128.06198 12554 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06985 6061 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.08563 7320 "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" 139.03091 26390 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" 141.01016 18461 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 141.06985 36405 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 147.06546 8247 149.04478 6476 151.024 9991 152.00227 4231 152.06195 30126 153.00325 3032 153.06982 19135 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 153.99933 13681 154.0777 7049 155.08548 5171 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 165.06982 5298 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.0733 3468 167.06207 54223 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" 168.05696 14804 "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" 169.03462 36311 169.05924 21108 179.08546 4064 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 180.08073 15938 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06467 111029 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06819 8898 183.0804 6012 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 191.00081 5435 192.97998 3358 196.97513 10079 197.05966 7276 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 198.06732 7332 "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" 206.06024 6273 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.10207 3838 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" 208.0313 7578 209.08366 10678 210.08675 5559 211.99058 3792 "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO" 223.06364 3465 225.04283 148599 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" 225.07834 87530 226.04158 29587 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 227.0221 15595 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" 228.02106 6429 229.00133 8917 "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2" 251.00397 3618 265.01971 5738 267.99817 3123 "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN" 283.03036 11754 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" 324.98624 3642 "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl" 341.01706 3741 "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl" 419.12869 8535 "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" NAME: Deltamethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 3045.5 PRECURSORMZ: 489.12466 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Br2NO3 INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N INCHI: SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 144 73.04682 6109 74.04641 4386 74.97178 1157 76.03079 4920 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.03859 15839 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05425 3383 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 79.92563 1996 80.06211 2591 "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" 80.91576 2614 81.92363 3400 85.1012 4531 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" 87.0441 1854 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" 88.95096 1647 89.0386 5018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 89.95053 1151 90.04645 893 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" 91.05428 30144 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.0621 10288 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06994 18118 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.04137 2501 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 97.1012 1073 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" 102.04642 3174 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 104.06209 4116 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 105.06993 3640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.0414 3391 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" 107.04924 3037 "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 109.1012 2807 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" 113.13238 1370 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" 114.03397 3197 "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 116.062 3106 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.01863 3231 120.05693 1520 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" 128.06209 3048 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06984 2893 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 133.01356 2148 133.10121 2847 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" 134.10908 971 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" 135.11681 1928 "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" 138.00792 1124 139.05431 3624 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 142.07771 2077 147.06555 9190 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" 149.13249 1731 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" 151.14793 1058 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" 152.06206 4040 153.00334 3192 153.06976 1741 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.98259 1623 155.0855 2016 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 162.96991 2227 163.06074 1642 164.94897 4087 166.07318 1655 166.92834 2539 167.0554 3177 169.03461 7625 171.01392 4434 171.98817 51678 174.99394 1043 179.03442 2660 179.08551 1281 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 179.96428 1900 "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2" 180.08067 16942 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 180.98013 1804 181.0647 88628 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06799 8941 182.95955 2271 183.27495 887 184.0881 943 191.00095 9064 192.00044 3494 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" 193.04985 3576 197.05959 3886 "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 197.13219 1585 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" 197.97476 1910 "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3" 203.00092 982 206.06027 4348 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.03229 40656 208.03137 5965 "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO" 209.0116 5472 209.08368 2994 212.06384 4079 213.00639 2981 213.05748 1351 "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3" 215.08551 1759 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" 215.98541 2730 "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3" 221.08437 4719 222.08392 2104 223.02722 1109 224.02643 1093 226.04184 8433 "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2" 229.00143 10038 230.98068 1621 "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br" 234.9727 1028 "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO" 240.0943 1187 248.98883 1568 "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO" 250.90617 6525 "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True" 252.90463 24991 252.98344 2526 "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2" 254.90257 8882 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" 254.96288 1930 "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3" 265.01978 5779 "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO" 266.01993 3206 266.99918 13519 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" 267.0686 2400 267.99817 4604 268.97842 5193 "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3" 270.97528 2364 "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO" 271.02756 1676 279.07202 2095 "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br" 285.00973 1242 "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3" 285.07947 5094 286.00916 2061 "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3" 287.00653 2243 "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO" 295.10263 1817 300.06073 4617 "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2" 302.05896 985 323.00699 2381 "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO" 324.98645 4040 "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2" 327.99686 1275 "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2" 339.03857 3477 "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO" 341.01767 5920 "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2" 342.01788 2554 343.99786 1644 "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3" 344.97632 1961 "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3" 345.97668 2638 "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N" 355.06986 3949 "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO" 357.0657 4465 387.00247 2777 "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2" 387.07144 1639 399.00595 1401 400.98492 1093 "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3" 401.98511 1228 413.05759 928 415.10706 2801 416.10822 2490 429.08856 3227 430.08932 2048 431.08691 2595 432.08722 1382 447.34723 2964 475.07217 3739 475.14255 2122 504.10764 1890 NAME: Chlorpyrifos oxon SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1968.1 PRECURSORMZ: 307.92197 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H11Cl3NO4P INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N INCHI: SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 93 75.02606 5795 77.03854 8689 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.05421 10229 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" 80.91576 6251 80.97361 34554 "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True" 87.99484 7710 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN" 90.99433 15903 "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True" 91.05423 7956 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 97.10118 13163 97.97922 75207 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" 98.98415 134531 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" 99.97622 21345 105.06988 7870 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.94496 82884 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" 108.94201 59882 109.0049 233500 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" 110.93906 9710 113.97414 12154 "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO" 119.08546 6909 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 120.94204 5589 131.0855 6320 132.94806 14900 "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3" 133.95584 27539 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N" 134.94505 5844 135.11684 7455 135.9529 17775 145.10114 7791 149.95064 17171 "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P" 151.94777 10507 "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP" 159.11674 7871 160.9429 12961 "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False" 161.95078 7424 "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True" 163.9478 10746 "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP" 167.91679 37317 "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP" 168.92459 131890 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" 169.91383 44483 170.9216 134959 171.95169 16125 "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N" 172.91875 37535 177.9455 15520 "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P" 179.91682 20829 "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True" 180.92459 13340 "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False" 181.91373 8671 182.92175 6792 "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4" 187.14789 7921 189.16356 6040 189.98181 32077 "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P" 191.97899 10723 "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP" 196.91951 281194 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" 197.92316 30739 198.91653 253516 199.92435 24542 "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP" 200.91356 81410 201.92142 8257 "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P" 202.91087 7596 205.93243 9174 "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP" 206.94031 29286 "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P" 207.92946 13213 "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P" 208.93724 30536 "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4" 209.92729 15647 "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True" 210.99078 7417 "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P" 211.92448 8101 "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP" 223.94295 19304 "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P" 225.04277 8244 225.94009 15950 "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP" 229.19476 6663 240.90929 6439 241.91696 541866 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" 242.92032 32488 243.91408 347865 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" 244.21399 13134 244.91745 20500 245.9111 54352 251.93748 6728 "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True" 257.22623 11696 259.88275 13548 "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True" 261.88052 17356 "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP" 268.97821 12675 269.94836 381008 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" 270.9516 33395 271.94546 246556 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" 272.94907 16751 273.94244 31812 277.89368 73737 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" 279.89072 73106 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" 281.88782 18790 287.91391 8471 "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True" 297.97955 174921 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" 298.98257 14997 299.97653 108395 300.06042 20068 300.97998 10650 301.97369 11266 NAME: lambda-Cyhalothrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2585.3 PRECURSORMZ: 449.1003 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H19ClF3NO3 INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N INCHI: SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 41 75.02607 21074 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" 77.03859 83914 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05426 26414 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 89.0386 23474 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05427 104355 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06997 21923 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 95.04917 29882 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 109.04479 23297 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" 114.03384 26572 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05424 106324 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04951 47140 "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 127.03536 34574 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" 139.05426 41828 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.05103 964333 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" 145.0258 25674 "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3" 151.02406 30861 152.062 254284 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" 153.06979 169294 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07324 23030 155.06026 22386 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" 159.0416 34850 "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2" 161.05722 300326 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" 168.05693 68358 "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" 169.0647 105447 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 177.02759 26019 "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True" 178.06508 33451 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" 179.06032 35785 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" 180.08073 329106 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.0647 2081925 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06804 271768 183.08037 39087 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 197.03386 577028 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" 198.03719 75738 199.03093 162571 206.06004 49001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.06796 63048 208.07571 122351 "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" 209.08357 274066 210.08684 63100 225.04288 61505 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" 314.07883 29814 "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO" NAME: Tefluthrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1811.8 PRECURSORMZ: 383.08758 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H14ClF7O2 INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N INCHI: SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 26 77.03858 280385 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 87.02296 197477 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 91.05427 592372 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06993 244846 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 101.01977 347618 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" 107.02916 336119 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F" 125.01978 262532 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2" 127.03537 2989056 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" 128.03871 229570 137.01971 578238 "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2" 141.051 5219536 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" 142.05437 476028 143.01024 233560 "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True" 145.02589 279103 "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True" 157.02585 445659 "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True" 159.04155 316456 "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True" 161.05719 1793897 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" 163.01645 236417 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True" 165.02583 359237 176.02438 404157 177.03206 17756670 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" 178.03536 1512541 191.01131 191421 "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O" 197.03381 3212558 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" 198.03716 273577 199.03088 1031588 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" NAME: Transfluthrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1902.5 PRECURSORMZ: 338.04614 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H12Cl2F4O2 INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N INCHI: SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 55 72.984 135721 "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True" 75.00414 219782 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2" 77.03861 315433 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.05428 257644 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" 81.01356 97454 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" 81.06994 152393 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 84.984 229683 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 86.99969 168153 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" 89.03863 137478 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05428 3563412 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.05762 315817 92.99474 83785 "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3" 93.06996 335026 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 95.04919 129490 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 99.00413 221285 "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2" 101.01979 117413 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" 108.96071 248360 "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 109.06489 358466 "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" 110.95774 222972 112.00748 80571 113.00092 81353 "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4" 113.01527 193389 "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True" 115.03094 103570 "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" 119.06043 291199 120.96069 114854 "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True" 122.95774 176220 124.9556 85831 "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O" 125.01534 365426 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 127.03094 3306818 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.03433 382819 129.02795 1121039 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" 130.03139 119634 137.00095 144372 "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4" 137.05975 161977 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" 141.02591 120028 "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2" 143.01034 1309310 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" 144.01375 84344 149.04486 111851 153.01015 198105 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" 155.00717 75117 "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O" 160.99196 75411 "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2" 163.01645 7489238 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" 164.01984 577055 165.00458 1073062 166.00792 77233 167.00162 169406 176.99576 159450 "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O" 189.03212 188907 "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4" 191.00232 80325 "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True" 243.07919 162500 "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4" 292.99878 141189 "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True" 307.05072 95586 "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O" 335.04565 602262 "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True" 336.04907 95435 337.04263 191767 NAME: cis-Permethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2686.3 PRECURSORMZ: 375.05478 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H20Cl2O3 INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N INCHI: SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 35 77.0386 122044 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04646 35948 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05428 34425 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 89.03862 174542 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" 90.04647 31073 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" 91.05429 436047 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" 115.05429 138131 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 127.03095 550642 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.06209 175988 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02797 251794 130.03139 31150 139.05423 29418 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.06988 37237 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 152.06201 128686 153.06985 427458 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07765 168769 155.06033 40228 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" 155.08548 351746 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.08885 39178 163.00758 308163 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00464 205199 165.06987 430868 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07327 64548 167.00165 29505 168.05693 454171 169.06032 80604 181.06476 223111 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 182.07265 136206 "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" 183.08038 2873350 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.08372 449815 193.07593 32400 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" 218.04939 30618 219.08066 36934 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" 225.04292 31963 "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2" 255.05728 70393 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" NAME: trans-Permethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2701.9 PRECURSORMZ: 375.05478 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H20Cl2O3 INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N INCHI: SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 39 77.0386 89998 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05428 24399 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 89.03861 144267 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.04646 28973 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" 91.05429 419906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.05766 39375 93.06997 44665 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 95.04922 32163 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 108.96074 24573 "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 109.06482 34539 "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" 115.05427 152096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.0576 22450 119.06042 31463 127.03095 532000 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.06209 151615 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02797 244909 130.0314 21956 139.05424 44160 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.06988 69483 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 152.06203 105191 153.06985 358315 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07767 143242 155.08548 264732 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.08887 42405 163.00758 318749 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00462 200413 165.06987 357098 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07333 54206 167.00165 36417 168.05696 389725 169.06036 90372 181.06477 171677 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.07266 120269 "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" 183.0804 2148120 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.08377 342251 185.08702 25043 193.07596 31093 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" 219.08066 22534 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" 255.0573 44634 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" NAME: cis-Allethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2071.8 PRECURSORMZ: 285.00964 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H26O3 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N INCHI: SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 51 77.03857 28189 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.04641 3627 "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" 79.05422 114084 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" 80.05756 7447 80.91576 5079 81.06988 167646 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07324 15296 83.0855 5395 "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" 91.05424 44509 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" 92.06205 7027 "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False" 93.0699 41981 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" 94.04133 7185 "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08552 41118 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" 96.08888 4779 97.1012 8812 "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True" 104.06192 2446 "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False" 105.06988 26241 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" 106.07774 3017 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False" 107.08551 15735 "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" 108.05694 20025 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" 109.10114 7918 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 111.04401 2981 "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" 111.11678 5504 "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" 116.06206 2359 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 119.08556 7810 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.06475 17662 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" 122.06799 2713 123.11676 161507 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12018 16329 125.0596 5034 "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" 128.06195 4120 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 130.07761 2114 133.06482 5107 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 134.07256 3275 "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False" 135.08032 5794 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" 136.08823 33292 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" 137.09152 6315 149.13231 2844 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" 150.04417 5103 153.09084 12718 "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" 168.11429 5728 193.04967 3075 210.01076 3623 221.08417 4618 223.06361 4912 240.09386 3075 252.98322 1767 285.00964 7726 326.96594 1685 356.06967 6731 417.03497 1843 NAME: trans-Allethrin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2075.1 PRECURSORMZ: 301.05789 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H26O3 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N INCHI: SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 47 77.03854 47154 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.04639 11001 "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" 79.05421 185043 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" 80.05749 14070 80.91573 3163 81.06986 245694 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.0732 16380 83.08545 3569 "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" 91.05421 117345 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" 92.05756 10904 93.06988 65191 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" 94.04131 10420 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.0855 63316 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" 96.08887 6089 103.05421 4124 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06985 33523 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" 106.07327 6329 107.08549 34703 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" 108.05691 31851 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" 109.10116 10746 "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" 111.04398 3585 "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" 111.11684 3119 "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" 115.05418 3425 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.04904 8690 "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True" 121.06473 30147 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" 122.10892 4851 123.11674 260756 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12011 26556 125.05964 7241 "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" 133.06473 5951 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 135.08037 3383 "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" 136.08816 55709 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" 137.09142 7685 139.11165 3724 "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True" 153.09082 21039 "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" 154.0775 3701 165.06969 2825 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 167.05522 4493 168.11432 8785 209.01143 3741 221.08417 3143 227.02193 3590 237.16348 3050 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" 281.05087 4505 285.00961 6199 355.06961 4563 359.02817 5503 NAME: cis-Cypermethrin_isomer1 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2809.3 PRECURSORMZ: 415.03662 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N INCHI: SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 80 71.08553 9519 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" 73.0468 6543 75.02607 13304 76.03078 5603 77.03856 50472 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04641 10999 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05423 85538 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.06203 4496 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" 81.0699 16871 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.0777 6905 "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" 83.08553 8188 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" 84.98397 4436 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 89.03857 6375 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05425 23828 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.06205 17591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06992 48544 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.07774 72686 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" 95.08554 20713 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 96.08881 5993 97.10124 5001 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" 99.11686 4058 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" 103.05421 5792 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06992 15398 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.08553 13278 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 115.05421 32285 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04942 19272 "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 119.0855 4808 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 123.11676 7641 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" 125.01533 5886 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 127.03088 102233 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.062 22950 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02791 11900 135.1167 7001 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" 140.04935 5764 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.06984 35669 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07774 5538 145.10089 7786 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 147.06545 12140 151.02405 6605 152.06197 36771 153.00331 6812 153.06972 33055 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 155.06033 4182 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" 163.00751 51893 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 164.01082 5093 165.00455 23021 165.06975 6434 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 167.00156 7461 "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O" 169.06454 26034 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 170.06796 4715 172.99597 39000 173.94968 5611 "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO" 174.99385 20628 "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO" 178.0649 12688 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" 179.06033 5617 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" 180.08066 33155 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06467 392954 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06804 43407 192.98001 5461 194.99583 4050 197.05963 14743 "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 198.95419 3943 206.05998 27828 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.03224 23960 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" 207.10181 17154 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" 208.07565 23728 "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" 209.01155 12704 209.08348 70404 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" 210.08675 12542 214.98561 4107 221.0843 5177 "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2" 223.06351 6795 "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" 225.04283 4609 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" 226.04163 5544 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 265.01968 5158 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" 266.01938 4396 281.05102 7803 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" 285.00958 40974 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" 301.05817 4633 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" 355.06967 4065 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" NAME: trans-Cypermethrin_isomer1 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2817.3 PRECURSORMZ: 402.05316 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N INCHI: SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 72 73.04679 3509 74.01511 2261 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02609 2869 76.03075 3016 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.03857 16047 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05424 7453 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.06206 2388 "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" 81.06988 2519 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 83.08549 7231 "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" 84.9839 1955 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 88.03084 2517 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 89.03854 3574 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05425 101230 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.06207 9216 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06989 9131 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 95.08554 4709 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 97.10115 2066 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" 103.05426 2120 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.0699 3128 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 108.96059 5691 "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 109.1012 12494 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" 110.95766 3904 111.11688 4360 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" 114.03378 8329 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05421 10458 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04945 10456 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 119.08559 8639 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 125.01535 4442 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 127.03088 134997 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 127.14812 1974 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" 128.06206 14550 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02791 44678 139.05418 5345 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 141.06978 13197 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07317 2650 151.024 6578 152.06195 34139 153.00328 2060 153.06969 19302 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07759 3718 155.08546 1757 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 163.00752 74164 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 164.01102 4619 165.00453 45763 167.00159 8144 167.05534 8536 168.05722 8969 "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" 169.03461 12391 171.01372 3002 178.07736 1802 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.05977 1728 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" 180.08063 25663 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06464 155107 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06812 22920 183.08025 2917 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.0881 1895 "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" 190.06461 1757 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" 197.05956 5178 "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 206.06014 12266 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.03224 2283 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" 207.10194 5075 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" 208.03134 6571 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" 209.01152 2267 209.08368 31139 210.08688 4182 227.02203 19844 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" 241.09155 2702 251.85982 2059 265.0199 4373 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" 266.01984 2284 299.06152 3833 355.06976 2155 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" NAME: cis-Cypermethrin_isomer2 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2831.8 PRECURSORMZ: 415.03766 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N INCHI: SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 95 75.02606 2479 76.03075 5060 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.03857 30262 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05425 9764 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 79.92562 2559 80.91579 3733 81.0699 2274 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07768 2193 "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" 88.03082 4924 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" 89.03859 7018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05426 40841 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.05766 8519 93.06996 7515 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 97.10124 3178 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" 98.03635 2416 108.96067 5015 "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 109.10117 10180 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" 110.10908 2219 110.95767 3711 111.11683 3690 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" 113.03851 2012 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" 114.03384 7723 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.03095 4045 "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" 116.04947 10707 "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 118.99786 1934 119.08545 10171 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 120.97701 5015 123.11667 2746 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" 127.03088 116149 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.06203 15531 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02792 39836 130.07767 2397 131.04927 5666 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" 131.08554 6570 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 133.01347 3152 135.06244 1804 139.05424 5494 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 142.07771 3623 146.93837 1912 149.04478 6348 153.00304 2845 153.06978 29359 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 155.0855 7731 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.03806 2969 163.00751 67781 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 164.01086 4341 165.00459 47240 166.00784 2732 167.00146 5586 168.05701 9867 "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" 171.95164 3433 178.06509 5988 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" 178.96446 2215 "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2" 179.06035 4485 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" 180.08069 22605 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 180.98021 2986 "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2" 181.06468 170043 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06808 3574 191.00093 6119 192.00035 3319 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" 193.04985 2668 194.99602 3895 196.97522 2164 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" 197.05966 14805 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 197.97456 2704 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" 198.06744 4705 "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" 207.03229 40969 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" 207.1019 12659 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" 208.03154 12792 209.01154 9948 209.08345 26375 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" 210.08666 2158 211.06046 6684 222.08366 2552 "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N" 223.0634 4123 "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" 228.02101 3223 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" 248.98839 2886 "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O" 250.96756 3242 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl" 265.01987 2606 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" 266.01932 2399 281.05106 13683 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" 282.04999 6076 295.10315 2243 301.05823 1745 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" 302.05862 3225 "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True" 341.01758 4932 "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2" 355.06979 3015 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" 356.06943 2705 361.02551 1956 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" 415.03766 2093 415.10611 2925 416.03723 1940 418.99466 1995 429.08844 5174 489.12549 1773 NAME: trans-Cypermethrin_isomer2 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2841.7 PRECURSORMZ: 415.03699 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N INCHI: SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 141 70.07774 387 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False" 73.0284 1680 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" 74.01511 790 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02606 2066 76.03075 830 77.03857 6113 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04643 2696 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.05423 4449 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 80.06201 907 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" 80.91578 1713 81.06991 3076 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 81.92355 1232 84.09341 644 "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" 87.04411 2008 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" 89.03859 1487 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05426 28205 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.06204 2611 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06991 3649 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.04135 3047 "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08554 4562 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 96.08891 1586 100.05191 378 "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False" 102.04644 789 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 104.062 1408 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 105.06989 4722 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.07782 885 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" 107.04913 12008 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 108.96064 1208 "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 109.10128 5701 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" 114.03393 2279 "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" 115.05424 7598 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04948 6013 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 117.01867 700 117.06986 3548 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.07323 2268 119.08559 3319 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 120.05701 1622 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" 121.06468 985 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 126.04633 954 127.03089 37317 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.062 4431 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02788 13118 130.07761 978 131.08556 1414 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 133.01355 810 133.06482 3957 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 135.11687 864 "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" 137.0085 715 137.13235 1233 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" 138.98779 429 139.05421 2414 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 140.06206 821 141.06982 12231 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07777 2574 143.08553 2508 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 145.10126 1539 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 147.06552 1339 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" 147.11678 701 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" 149.13258 730 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" 150.0444 755 151.02403 1825 152.06195 8863 153.06984 7239 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07762 1360 154.98247 1118 155.0603 2595 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" 155.08553 3869 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.09312 594 157.04588 15151 161.13261 771 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" 163.00749 21020 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 163.05417 1652 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 163.14807 1346 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" 164.01065 799 164.94879 3281 165.00453 11706 165.06973 2089 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 165.16365 416 167.00172 2043 168.0571 4927 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" 169.03462 9278 169.06461 9382 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 171.95175 1742 173.1324 479 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" 175.14815 531 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" 179.08539 789 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 180.08069 6679 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06468 35788 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06798 5706 184.0332 3314 "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO" 184.08801 3326 "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" 191.00099 1197 192.00058 453 193.97964 420 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN" 195.99545 829 "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN" 196.9751 3226 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3" 197.05962 5945 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 198.95433 3122 199.0928 6009 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" 201.03603 450 "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O" 201.16351 589 202.07754 644 206.05988 6096 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 207.10191 1505 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" 208.03139 1951 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" 209.01154 747 209.08369 18868 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" 210.08688 3123 212.98785 2222 "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O" 213.04038 1102 214.98572 1209 "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2" 225.04286 13505 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" 225.07803 4373 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" 226.04179 2950 228.021 1588 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" 248.98802 2700 "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O" 266.01968 462 "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2" 266.99912 1961 "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl" 267.99829 1626 268.97855 2959 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" 271.02768 687 "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2" 279.07223 434 "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2" 281.05112 1462 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" 283.03046 2330 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" 284.02988 1692 285.00964 587 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" 285.07953 1070 "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O" 286.00906 475 295.10303 2431 324.98648 1980 "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2" 326.96594 1368 "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3" 327.03546 724 "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O" 339.03839 687 342.99686 985 "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3" 357.0661 2511 359.02835 3686 361.02506 1599 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" 400.98431 928 415.03699 1393 416.10632 913 491.12134 551 NAME: cis-Cyfluthrin_isomer1 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2764.2 PRECURSORMZ: 401.0545 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N INCHI: SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 66 74.01516 3085 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02612 5837 77.03863 3309 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04647 7019 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 78.91786 2764 83.08559 5681 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" 84.98397 3372 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 87.04411 2496 89.03864 2790 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05431 104071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.05766 13388 93.06998 6598 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 93.9414 2724 94.0414 10717 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 104.06209 2446 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 107.04917 5222 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 107.08559 5580 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 108.09358 2718 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" 108.96073 2148 "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 115.05425 3744 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.08551 7665 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 120.05713 2961 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" 125.01531 2376 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 127.03095 113874 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 129.02802 38935 135.0625 2059 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" 139.05424 6908 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 149.04491 4342 151.02414 13757 152.06206 4237 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" 159.06033 2846 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" 161.13252 2200 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" 163.00761 69958 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 164.01088 3431 165.00465 35079 166.07758 1999 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" 169.03467 11647 169.06454 10267 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 170.05272 13845 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" 171.06052 6825 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" 177.05727 3428 178.07768 5743 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 183.08054 2972 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" 184.0881 9243 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" 198.07159 13404 "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN" 199.05534 85192 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" 200.05859 18126 205.05299 2987 "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False" 206.06009 190039 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" 207.03238 32947 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" 207.06338 10910 210.99104 2988 "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO" 211.06055 3391 215.05035 6742 "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" 216.05824 3291 "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" 223.06384 13436 "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" 224.05051 4861 "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO" 226.04163 2447 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 227.0222 37560 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" 227.0398 23460 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" 228.07744 3209 285.07965 2812 "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False" 300.06085 2408 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" 313.11368 2626 342.99674 3076 344.97629 2326 NAME: trans-Cyfluthrin_isomer1 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2779.2 PRECURSORMZ: 401.05386 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N INCHI: SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 77 71.08553 5654 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" 75.02609 9982 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" 77.03858 23059 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05425 13334 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 81.06991 6305 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07772 2814 "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" 83.08553 4858 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" 84.98392 3303 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 85.1012 8366 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" 89.03859 2585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05428 148204 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.06206 12517 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06994 12385 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.04137 3441 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08559 9405 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 98.99971 2559 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 105.06991 5326 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.04919 4750 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 108.96065 8612 "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 109.0649 18323 "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" 110.95779 7642 115.05418 2484 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.06031 13834 120.97719 3115 121.06478 8601 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 125.01537 7569 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 127.03091 192499 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.06203 24238 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02795 61862 130.06529 3159 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 132.02443 10838 "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" 133.04472 14805 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F" 134.04019 4536 "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" 135.06249 2560 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" 139.05418 9493 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 151.02405 19048 153.0034 5664 159.06036 14681 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" 163.00754 103177 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 164.01076 6876 165.00456 64242 166.00794 3034 167.0016 11619 167.0553 7972 169.03462 11413 169.06453 11784 "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 170.05249 25181 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" 171.06046 10416 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" 172.06799 2355 177.05739 9944 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" 178.07767 2926 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.04915 16319 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" 181.06474 3814 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 186.04733 4016 "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" 187.05502 6255 "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" 198.07117 17756 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" 199.05527 155880 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" 200.0585 19907 206.06003 234217 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" 207.03232 29200 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" 207.06331 36186 209.01152 2624 210.99075 4236 "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3" 211.06047 4170 215.05022 16705 "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" 216.05827 4818 "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" 224.05057 6614 "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3" 225.04286 2917 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" 226.04178 39322 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 227.02212 35676 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" 227.03966 30702 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" 228.02115 7105 228.03928 6125 229.0015 2603 267.99799 3124 "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO" 268.97839 5515 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" 283.03049 5800 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" NAME: cis-Cyfluthrin_isomer2 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2787.2 PRECURSORMZ: 431.08688 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N INCHI: SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 89 71.08554 5063 "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" 74.01513 2124 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 76.03078 3487 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.03859 18424 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 80.91579 1602 81.92351 1652 83.08554 3725 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" 84.0934 2952 "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" 85.10123 7668 "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" 86.9859 2126 87.04417 1379 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" 89.03864 3124 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05429 45029 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.06206 9763 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 103.05426 3072 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.06214 2947 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 108.96072 4580 "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 110.95758 2118 111.11694 2527 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" 116.0621 1543 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.01865 2833 117.06992 6488 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 121.06479 5745 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 123.11684 3375 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" 127.03093 2731 "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 127.14804 1357 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" 130.03131 2195 "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO" 131.08556 3803 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 132.02457 7497 "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" 133.01355 6658 134.03998 2315 "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" 137.00851 1382 139.05426 5191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 147.06558 2892 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" 147.11685 1742 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" 150.04443 1386 152.06223 3001 "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN" 154.0777 3245 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" 159.06029 9955 163.00755 53522 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00459 5013 165.06984 1787 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07327 2836 170.05261 6118 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" 171.95178 1675 172.06805 1854 177.05737 6502 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" 178.0778 1583 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.08537 3084 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 181.06454 3396 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 183.08037 2770 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" 186.04735 4300 "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" 191.00098 3315 192.98027 2439 194.99582 2261 196.97519 4601 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" 197.97458 1456 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" 206.06004 135483 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" 207.03236 33009 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" 207.06332 12799 208.03149 2114 "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN" 209.01161 8003 209.08153 1624 210.99095 1813 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" 216.05847 2887 "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" 223.06377 2988 "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" 226.04187 19959 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 227.03975 18340 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" 228.02124 6616 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" 228.03891 3488 229.00153 3673 230.98062 4905 239.09496 3860 265.02002 2442 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" 281.05118 5993 282.05121 1573 285.00973 4035 "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO" 300.06073 3752 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" 301.05826 4161 "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO" 327.03558 2535 "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True" 341.01788 4116 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" 344.97607 4369 "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3" 357.06616 1962 "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3" 360.02817 2440 "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2" 399.00568 1941 "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3" 400.98483 2213 429.08865 2862 431.08688 3223 549.16266 1672 NAME: trans-Cyfluthrin_Isomer2 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2793.6 PRECURSORMZ: 429.08887 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N INCHI: SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 104 73.04681 4230 "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F" 74.01512 2702 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 77.0386 9757 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05425 4635 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 79.92564 2475 81.0136 1427 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" 81.0699 3656 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 81.92364 2914 83.08554 4804 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" 84.09336 1250 "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" 88.95087 1897 95.08555 4577 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 101.0598 1166 "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" 103.05432 2216 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.0621 3046 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 105.06994 3258 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.07779 3674 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" 107.04917 2407 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 108.09348 1135 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" 108.96075 2983 "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" 115.05428 3333 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 118.07777 4231 121.06486 1193 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 123.11674 1263 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" 125.0153 2381 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 127.03092 51873 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 127.14815 1571 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" 128.06201 10304 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02791 28291 132.02441 2842 "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" 133.01335 7614 134.04018 1644 "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" 138.98791 1538 141.16376 1115 146.07256 1334 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" 149.04483 6455 149.13246 1564 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" 151.02409 10695 152.06183 2463 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" 153.00333 4110 153.0697 3536 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07764 1095 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" 159.11673 2863 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" 163.00755 28547 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 164.01092 2317 165.00456 21174 165.06981 3165 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07317 1825 167.00177 4485 169.03462 7641 170.05254 11559 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" 171.01373 1288 "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F" 171.11664 1269 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15" 178.07754 2074 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.04921 4811 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" 179.96388 1240 "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO" 187.05524 4136 "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" 191.00102 3073 192.00015 1085 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" 192.98019 3817 193.04991 4191 194.09624 2201 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" 196.97527 1658 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" 198.07138 9306 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" 199.05522 40328 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" 200.05827 10267 202.07812 1159 "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False" 206.06003 107486 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" 207.0323 22767 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" 207.06334 11800 209.01161 6119 210.01073 1101 "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN" 210.99097 3578 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" 212.05951 3131 213.05737 1864 215.05012 8532 "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" 216.05846 2685 "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" 223.06366 4015 "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" 226.04182 17924 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 228.03877 2990 230.98067 1226 237.07901 1501 "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O" 254.96245 1080 "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO" 265.0199 3829 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" 266.99908 2739 "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl" 267.06885 1627 "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False" 283.0304 4748 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" 284.02933 3279 285.00964 2307 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" 295.10342 2742 300.06079 2839 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" 301.05817 5982 "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO" 325.9866 2206 "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3" 341.01749 2464 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" 345.97592 2995 "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3" 355.06976 1468 "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2" 358.06632 2074 361.02591 3136 "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2" 369.12228 1597 387.00247 1557 "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3" 415.03635 1417 "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3" 415.10678 2093 429.08887 2799 475.07336 1286 NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2796.5 PRECURSORMZ: 389.813293457031 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H2Cl6O2 INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N INCHI: SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks:90 74.01478 89668 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 83.97583 57215 84.04407 61287 85.0069 79148 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" 85.10082 81874 86.9629 93002 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" 87.02263 90924 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 94.96787 72117 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" 95.97564 50491 96.98356 189841 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 98.98054 57441 107.97566 67217 108.98353 103672 "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" 110.96266 102282 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" 112.97836 130142 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO" 117.93658 138533 119.93368 118942 129.93658 105192 130.94437 230812 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" 131.94292 369573 132.94136 141949 141.93649 252542 143.93344 192080 152.90523 78503 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" 154.90216 90233 158.93932 91899 "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True" 159.93765 106213 162.42618 93510 163.42454 158684 164.4232 100238 164.90524 118019 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" 166.90224 130731 176.90517 54183 "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" 178.90213 59835 "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4" 180.8997 64014 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" 182.897 58406 "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O" 191.95181 212255 193.90781 366167 193.94888 148605 194.90631 426773 195.40808 55591 195.90485 368299 196.90337 143223 207.03134 98706 226.92047 142530 "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3" 227.90945 72832 228.91762 133160 254.91538 134552 "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O" 256.91248 145751 261.88931 927194 262.8923 100961 263.88635 1183622 264.88962 127304 265.88342 555330 266.88648 64829 267.88052 119257 289.88437 80500 291.8812 99904 296.85803 159636 "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5" 298.85492 257882 300.85217 154769 "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O" 317.87851 104957 319.87567 133844 321.8912 72690 324.8526 1262208 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" 325.85599 153923 326.84967 2054361 327.85297 237626 328.84668 1287025 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" 329.85025 155594 330.84366 418624 332.84097 62282 352.84738 398300 353.85516 72636 354.84448 631215 355.85208 124021 356.84149 422482 "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6" 357.84967 84097 358.83838 136644 387.81625 2650596 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" 388.81967 342415 389.81326 5015280 390.81659 636734 391.81024 4034112 392.81351 528415 393.80704 1693016 394.81049 227318 395.80405 390456 396.80746 50570 397.80087 52807 NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2956.7 PRECURSORMZ: 425.771240234375 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12HCl7O2 INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N INCHI: SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks:112 70.07742 55811 83.97584 124375 84.09301 63580 85.1008 44180 86.96284 89725 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" 94.96786 112366 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" 95.97572 124441 96.99341 54076 107.97562 255652 109.97269 74748 110.96266 76834 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" 112.95611 46242 117.93664 177057 118.9445 93770 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2" 119.9336 120800 120.94147 64975 129.9366 113390 130.94429 136394 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" 131.43893 45910 131.93356 81863 132.94145 98595 141.93649 326110 142.94429 121606 "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" 143.93353 207083 144.94148 68912 146.93893 50308 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O" 147.92473 178266 148.92325 361165 149.92183 178166 150.92041 57772 152.90524 99486 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" 154.90221 105846 155.97501 73447 164.90527 102741 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" 166.90224 99132 175.91954 62617 176.91806 187085 177.91649 78704 178.90205 89972 178.96372 100207 179.40636 83250 180.40497 172769 180.89972 91042 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" 181.4035 141674 182.40202 65541 182.89693 55144 189.87094 43454 192.97932 44894 207.03137 179836 210.88806 211692 211.88673 511796 212.38829 61729 212.88522 451317 213.38704 59068 213.88376 292831 214.8824 81431 225.91263 283898 227.90978 255517 229.90692 83931 260.88162 139351 "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4" 261.87067 47021 262.87857 158807 264.87558 90913 "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O" 288.87625 138480 "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O" 290.87338 178437 292.8703 87079 "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2" 295.85001 696813 296.85355 75529 297.84705 1126608 298.85007 133044 299.84409 755166 300.84735 68388 301.84116 234051 323.84454 63969 325.84186 123180 326.8501 77797 327.8392 77567 330.81897 134742 "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6" 332.81604 222983 334.81317 195193 "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O" 336.80984 78154 351.84003 90448 353.83649 162852 355.8342 106276 358.81348 924261 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" 359.8169 111888 360.81058 1761950 361.81375 198494 362.80759 1409802 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" 363.81067 159081 364.80456 630755 365.80817 68402 366.80151 139753 386.80829 208596 387.81595 107118 388.80539 412518 389.81335 180327 390.80246 338341 "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7" 391.80994 151320 392.79974 152128 393.80707 67545 421.77728 1936122 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" 422.78058 252312 423.77426 4311631 424.77759 568034 425.77124 4126381 426.77435 534219 427.76782 2193466 428.77124 284870 429.7648 701857 430.76816 99014 431.76166 130159 NAME: Estragole SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1202.2 PRECURSORMZ: 148.08815 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H12O INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N INCHI: SMILES: COC1=CC=C(C=C1)CC=C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 29 74.01513 433532 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" 76.03078 483924 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" 77.0386 8365457 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04646 4692553 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" 79.04168 3352284 89.03861 2459164 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" 90.04645 560604 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" 91.05427 18015294 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" 92.05762 1599755 102.04646 1172900 "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" 103.05427 6749555 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" 104.06206 1355521 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" 105.06993 9782420 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" 106.07327 970145 107.04917 615623 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 115.05426 16783564 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06207 5539473 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" 117.06987 19592694 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" 118.07322 2317303 119.08556 2206892 "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True" 121.06479 12931898 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" 122.06815 995290 131.04919 2400102 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" 132.05699 1659959 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" 133.06482 5294918 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" 134.06818 536167 147.08041 34163156 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" 148.08815 30406186 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" 149.09154 3059958 NAME: Benzyl benzoate SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1776.6 PRECURSORMZ: 212.08305 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H12O2 INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N INCHI: SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 20 77.03856 10000285 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04195 938126 79.04164 2090052 89.03857 2938165 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.04644 1635453 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" 91.05422 16525084 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 92.05756 922203 95.04915 419370 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 105.03348 32539244 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" 106.0368 2441540 107.04908 758367 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 152.06194 609541 165.06976 1762550 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07762 724468 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" 167.08539 6933510 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" 168.08878 1500957 193.06464 407508 "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O" 194.07245 13609259 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" 195.07578 1930031 212.08305 2081700 "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False" NAME: Benzyl cinnamate SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2110.2 PRECURSORMZ: 238.0988 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H14O2 INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N INCHI: SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 36 74.0151 147036 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02296 167708 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 76.03078 297841 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" 77.03857 2943062 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 78.04642 562842 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" 79.04166 827043 89.03859 983624 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.04647 350018 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" 91.05424 10131678 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 92.05758 839010 95.04915 431995 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 102.04642 1041195 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" 103.05421 6881438 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" 104.06203 1560308 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" 105.0335 515675 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" 107.04915 170712 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 115.05421 4029798 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06204 904284 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 131.04913 9143830 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" 132.05247 997663 147.04399 743450 "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True" 160.05183 169554 "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False" 165.06979 356040 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 178.07758 2609704 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 179.08543 931411 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 180.08878 119307 191.0854 1697811 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" 192.09318 11527729 193.09659 1621159 193.10103 6871272 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" 194.10431 950942 203.08542 140059 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11" 219.08034 688993 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" 220.08832 759191 221.09137 139322 238.0988 312402 "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False" NAME: Benzyl salicylate SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1882.4 PRECURSORMZ: 228.07799 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H12O3 INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N INCHI: SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 8 77.03857 431016 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.04166 501621 89.03862 913237 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05424 42685428 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 92.0575 3918150 121.02838 991416 "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True" 210.06744 947880 "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False" 228.07799 1116280 "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False" NAME: Camphor SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1156.5 PRECURSORMZ: 152.11949 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H16O INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N INCHI: SMILES: CC1(C2CCC1(C(=O)C2)C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 21 77.0386 1926555 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.03387 466982 79.04166 5408103 80.06204 3028398 "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False" 81.06988 15651765 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07323 1458468 83.08552 1332498 "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" 91.05426 3096632 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.05765 318273 93.06992 9042472 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" 94.07329 766166 95.08552 31268822 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" 96.08886 2387253 105.06988 323777 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.08556 350302 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True" 108.09333 14261850 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" 109.10117 6993814 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" 110.10899 1180636 137.09607 1382040 "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True" 152.11949 2934847 "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False" 153.12285 328381 NAME: Eucalyptol SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1037.8 PRECURSORMZ: 154.13515 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H18O INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N INCHI: SMILES: CC1(C2CCC(O1)(CC2)C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 33 70.07324 365567 71.04917 1280764 "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O" 77.03862 1679679 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.04168 5654658 80.04501 735426 81.0699 8028437 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07326 383786 83.08554 1555164 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" 84.09339 3649017 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" 91.05428 2422047 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.06207 452486 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06993 14282294 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.07328 1776853 95.08556 2588909 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" 96.09336 2115295 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" 97.06484 181761 "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" 105.06992 293375 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.07774 213256 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" 107.08556 1504362 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 108.09336 4438212 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" 109.09676 621510 110.07263 259139 "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False" 111.08046 5753359 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" 112.08381 354631 121.10119 1493782 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 125.09611 4671456 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" 126.09946 437970 136.1247 1488295 137.12805 154333 139.11172 11739227 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" 140.11508 1226432 154.13515 1779026 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" 155.13838 186376 NAME: Coumarin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1446.8 PRECURSORMZ: 146.03621 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H6O2 INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N INCHI: SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 10 74.01514 418610 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False" 86.01514 465083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" 89.0386 15246661 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" 90.04643 10795154 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" 91.0498 770538 92.0257 437894 "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False" 118.04131 31307230 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" 119.04467 2651082 146.03621 18322200 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" 147.03954 1831139 NAME: Limonene SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1032.9 PRECURSORMZ: 136.1247 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H16 INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N INCHI: SMILES: CC1=CCC(CC1)C(=C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 24 77.03864 8246790 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.03393 1764476 79.0417 18816324 80.04501 3673388 81.06992 2135769 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 83.04918 311014 89.03862 295801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.0543 17995308 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" 92.06211 10077935 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" 93.06995 25567012 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" 94.07774 13565374 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" 95.08557 3666852 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" 97.06487 2255899 103.0543 713222 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06997 3084284 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" 106.07778 541803 "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False" 107.08558 5924092 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" 108.09338 1115256 "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False" 111.0805 678866 115.05427 507842 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.08559 537875 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.10121 6260196 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" 122.10454 589702 136.1247 710005 "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False" NAME: Isomethyl-alpha-ionone SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1479.9 PRECURSORMZ: 206.1664 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N INCHI: SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 32 77.03857 3850046 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.03384 729946 79.05421 8470674 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" 81.06988 868735 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05421 19043572 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" 92.05756 1536483 93.06989 3205402 "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True" 95.04913 1839285 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 103.0542 810065 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06989 8443182 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" 106.0777 2014082 "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False" 107.08549 30161004 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" 108.08884 2350779 109.06477 2749734 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True" 115.05418 1704676 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 117.06982 1817285 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 119.0855 1911833 "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True" 121.10114 1447780 "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True" 122.07256 721029 "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False" 123.08036 8940262 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" 131.08553 618276 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 133.10115 785071 "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True" 134.10899 906243 "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False" 135.08035 59527064 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" 136.08371 4431570 145.10101 598275 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 149.09598 2037649 "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True" 150.10378 11015068 151.10713 1217273 163.14796 1078953 "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True" 191.14285 5548008 "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" 206.1664 989715 "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False" NAME: delta-Iraldeine SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1500.3 PRECURSORMZ: 205.15871 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N INCHI: SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 31 77.03864 123835 "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True" 79.04169 106416 91.0543 364610 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True" 93.06995 126107 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True" 95.08556 143747 "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True" 105.06995 286002 "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True" 107.08557 148811 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True" 109.06485 99709 "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True" 115.05428 93536 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 117.06991 80321 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 119.08557 115312 "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True" 121.06481 173327 "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True" 123.08044 176860 "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True" 128.0495 42038 131.0856 89075 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 133.10123 77309 "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True" 135.08048 193165 "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True" 136.08829 172110 "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False" 137.09613 46582 "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True" 145.10117 50225 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 147.11678 44906 "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True" 149.09608 272842 "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True" 150.10384 53626 161.0961 207088 "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True" 163.11172 109517 "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True" 173.1324 66078 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" 175.11171 119212 "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True" 176.11955 472533 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" 177.12292 67456 191.14296 4151788 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" 192.14627 540478 NAME: Safrole SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1296 PRECURSORMZ: 162.06741 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H10O2 INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N INCHI: SMILES: C=CCC1=CC2=C(C=C1)OCO2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 28 74.01514 526102 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02299 308879 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" 76.0308 989723 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" 77.0386 9158841 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04645 8154514 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" 89.0386 903145 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True" 91.05428 2724468 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True" 92.05759 409742 95.04919 934322 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 102.04645 2343094 "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" 103.05426 14206886 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" 104.06206 14034967 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" 105.06993 3057557 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" 106.04137 358306 "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False" 115.05426 1486698 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" 116.06204 295222 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False" 117.06986 283841 "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" 119.04919 735005 "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True" 122.06817 322976 131.04918 20943296 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" 132.05696 11329593 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" 133.06035 1845920 134.03615 433967 "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False" 135.04404 9596707 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" 136.04739 664289 161.05968 9970785 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" 162.06741 28190808 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" 163.07077 3067274 NAME: Cashmeran SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1493.7 PRECURSORMZ: 206.16634 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N INCHI: SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 65 70.07769 170150 "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" 77.03856 1814540 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" 78.04641 413217 "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False" 79.05422 2463108 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" 80.05756 249871 81.06988 663347 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 83.08551 238097 "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True" 84.09337 225824 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False" 85.10115 161900 "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True" 91.05421 7705850 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" 92.06203 1968605 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" 93.06989 2507284 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" 94.04132 326314 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.04913 199492 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 95.08551 937654 "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True" 103.05418 669563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.06202 179308 "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False" 105.06986 3613553 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" 106.0732 378333 107.08548 6483648 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" 108.08884 651942 109.10114 393313 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True" 115.05418 1158181 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06197 294714 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.06979 1187358 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.07759 164341 119.08548 3174180 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" 120.08889 528152 121.06472 409900 "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True" 121.10109 6190964 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" 122.10445 722073 123.11676 721114 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True" 128.06195 428537 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06979 475669 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.08548 1541663 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 132.08893 221793 133.1011 2382331 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" 134.1044 390642 135.08037 4377674 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" 136.0881 605487 "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False" 143.08545 340766 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 145.10106 1379968 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 146.10443 204896 147.08032 610711 "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True" 147.11671 1546571 "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True" 148.12001 258105 149.09595 2865356 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" 150.09921 564037 158.10886 369370 "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14" 159.11668 452141 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" 161.09596 778786 "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True" 163.11159 11112222 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" 164.11935 2366166 165.06966 168622 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 173.13232 3378604 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" 174.13567 474777 175.11157 288224 "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True" 176.11932 621004 "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False" 177.12717 1444692 "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True" 178.13046 248007 188.15579 251143 "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20" 191.14282 15899966 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" 192.14613 2258648 206.16634 8855552 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" 207.16969 1397502 NAME: Celestolide SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1696.1 PRECURSORMZ: 244.181 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H24O INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N INCHI: SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 42 77.03825 487857 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 89.0382 408829 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 92.04346 2593039 93.05132 721312 105.06944 463424 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 115.0537 2575111 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" 116.06147 573321 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8" 117.06932 422612 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" 127.05358 424168 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7" 128.06143 4033858 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" 129.06923 2929392 "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" 130.0771 715921 131.08493 4207516 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" 132.08827 369849 139.05356 404717 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" 141.06921 2785824 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" 142.07701 941978 143.08485 1608290 "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True" 145.10048 1209648 "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True" 152.06128 963460 153.06911 1078484 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" 154.07686 546139 155.08473 1824512 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" 156.09254 1000989 157.10036 733773 159.11603 558837 165.06906 672748 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" 169.10028 444928 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" 171.11597 1266821 "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True" 173.09522 14969032 174.09854 1937450 183.07951 456970 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" 185.09515 1292289 186.09839 403025 187.14717 1664976 188.1185 500689 201.12636 703110 229.15759 32605792 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" 230.16087 5736290 231.16425 465113 244.181 14749756 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" 245.1843 2726308 NAME: Phantolide SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1737.4 PRECURSORMZ: 244.18102 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H24O INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N INCHI: SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 40 77.03824 493780 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 85.1008 485174 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" 105.06943 427565 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 115.05372 2553329 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" 116.05708 461186 117.06934 467016 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" 128.06145 3449773 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" 129.06924 2017716 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" 130.07712 442873 131.08496 2028725 "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" 141.0692 4002902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" 142.07703 2241288 143.08487 1778939 "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11" 145.10046 4907542 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" 146.10382 537103 152.06128 1044922 153.06911 1659380 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" 154.0769 746722 155.08473 2249678 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" 156.09254 2443185 157.10037 1574717 159.11601 942428 165.06908 507713 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" 169.10034 646589 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" 170.10811 1173260 171.11592 2856790 172.11928 467540 173.09523 2638499 "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True" 183.07959 466453 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" 185.13156 2708116 "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True" 186.13939 1443984 187.14716 7484051 188.1505 1086975 199.1107 577317 213.12642 599437 "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True" 229.15759 41551280 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" 230.16087 7240607 231.16425 575325 244.18102 5408562 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" 245.18433 1000284 NAME: Iprovalicarb isomer 2 SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2205.1 PRECURSORMZ: 320.98029 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H28N2O3 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N INCHI: SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 32 72.08071 11868869 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" 77.03853 1384129 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04637 624744 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" 91.0542 11784661 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 92.05756 1162426 93.06988 2126123 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" 98.05999 22769174 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" 99.06335 1399915 102.04639 635115 "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" 103.05418 957635 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" 104.062 932450 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" 105.06986 634005 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" 114.12772 1442795 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N" 115.05423 4802169 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 115.08656 682317 "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True" 116.07054 51045976 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" 117.06978 12261972 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.065 4640996 119.08544 27047296 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" 120.08067 7064958 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" 133.0885 693784 "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" 134.09628 52546120 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" 135.09959 5411112 143.08145 1350994 "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True" 144.06541 815234 "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True" 146.05992 2377373 "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" 158.11748 5129462 "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" 159.12079 704241 160.07556 715896 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" 174.09129 1568845 "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" 202.12248 1563146 "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True" 217.14607 609247 NAME: Propham SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1428.8 PRECURSORMZ: 179.09396 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H13NO2 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N INCHI: SMILES: CC(C)OC(=O)NC1=CC=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 14 77.03853 3191042 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 91.04164 3699709 "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" 92.04947 7294446 "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" 93.05727 74019688 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" 94.06057 5254457 103.05417 871798 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 118.06502 1548241 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 119.03653 2632696 120.08067 20807214 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 121.08402 1775723 137.04703 45162664 138.05034 3788916 179.09396 20385250 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" 180.09726 2280362 NAME: Propoxur SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1588.6 PRECURSORMZ: 166.07762 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO3 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N INCHI: SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 7 81.03347 8632450 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" 82.04128 6604554 109.0285 3433710 "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True" 110.03617 159188736 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" 111.03939 10433191 137.02325 2063426 "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True" 152.08307 18518418 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" NAME: Pyraclostrobin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2964.2 PRECURSORMZ: 387.39896 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H18ClN3O4 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N INCHI: SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 16 75.02292 1941698 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" 77.03854 4987618 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04639 2294508 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" 104.04942 8688712 "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" 110.99956 2409817 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" 132.0443 121840808 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" 133.04761 10962368 139.00566 4016833 "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True" 141.0027 1310691 164.0705 29023748 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" 165.07382 2566806 179.01315 2678780 "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False" 193.01633 1553056 "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True" 194.02409 2333844 "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False" 283.06314 3281990 "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True" 325.06119 2427058 "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False" NAME: Thiobencarb SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1957 PRECURSORMZ: 257.06329 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H16ClNOS INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N INCHI: SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 27 72.04432 73205752 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" 73.04769 3413076 75.0229 1266409 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" 77.03851 1672189 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 89.03851 19931046 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" 90.04636 3807648 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" 98.9996 5474148 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 100.0756 123469712 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" 100.99657 1714767 101.07893 6874236 118.03201 6661496 "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True" 119.03987 3721500 121.01055 2928270 "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True" 125.01517 52294492 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" 126.01849 3946427 127.01216 16472240 128.01553 1312243 128.10683 1240688 "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO" 132.04765 10170105 "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True" 154.97153 2821956 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS" 156.98723 2067905 "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True" 224.08353 10110482 "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO" 225.08673 1490780 226.08052 3106454 257.06329 16551845 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" 258.0669 2108335 259.06039 5927956 NAME: Isoprocarb SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1511.8 PRECURSORMZ: 162.06744 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO2 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N INCHI: SMILES: CC(C)C1=CC=CC=C1OC(=O)NC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 14 77.03852 9143531 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 91.05419 24827492 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.062 4600860 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06985 17958384 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.0732 1529453 103.05416 8619170 "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" 105.06984 1514840 "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" 107.04909 3656625 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 115.05416 2657342 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.04918 1839874 "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True" 121.06469 151073376 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" 122.06792 12611880 136.08818 39089756 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" 137.09149 3776690 NAME: Linuron SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1954.1 PRECURSORMZ: 248.0112 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H10Cl2N2O2 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N INCHI: SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 138 67.05417 189052 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" 69.06981 1240120 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" 70.07766 472556 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" 71.08546 867766 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" 71.97602 54988 72.98389 290716 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 73.02837 56834 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" 74.01502 207832 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" 75.02289 209830 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 77.0385 66458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.04636 66653 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" 79.05416 71431 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" 81.06984 147216 "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 82.07763 224874 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" 82.94488 105125 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" 83.08545 1032009 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" 83.97602 78155 84.09332 495011 84.94197 156830 85.02834 156884 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" 85.1011 1634558 85.97913 61350 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN" 86.03617 62897 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" 86.10443 188860 86.98087 39777 87.01026 102690 87.04398 112733 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" 88.0181 218420 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" 89.03851 431111 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.03379 463111 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" 92.06197 30446 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06986 83654 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 95.04907 33709 "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 95.08546 276620 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 95.97601 35391 96.98391 518511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 97.10112 505605 97.97918 64038 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" 98.03616 172516 98.10895 87779 98.98093 337883 99.04396 342515 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" 99.11674 167453 99.97617 44418 100.99657 51879 101.07896 221400 104.06193 63731 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 105.06981 36720 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.94486 142348 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" 108.05691 78288 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" 108.98388 528696 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.10111 97604 109.97909 109826 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" 110.10892 120370 110.98087 181604 111.04388 40591 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 111.11673 567806 111.97617 36877 112.12454 133143 113.13232 189833 114.13578 35052 121.06468 62875 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 123.11668 48574 123.99477 1637774 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" 124.12463 100262 125.00257 2042900 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" 125.05957 46273 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" 125.13237 220033 125.99178 708136 126.06738 163630 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" 127.01214 665113 127.14799 228601 128.04922 34146 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 128.06187 72299 129.0697 91141 132.9605 1732847 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 133.01334 765757 133.06468 34283 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 133.96379 91411 134.9575 1076363 135.08025 48109 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 135.96094 42345 136.95456 132100 137.02319 45013 138.99435 31935 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 139.07532 39313 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2" 139.148 30899 141.01446 56617 141.06972 42165 144.96045 81236 "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" 145.06467 72377 146.95749 45674 147.08028 40447 151.07526 78408 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" 152.99748 82484 "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False" 153.06972 81551 158.96364 510054 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" 159.97142 2886702 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" 160.9792 930459 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" 161.96841 1782710 162.97624 397446 163.07523 48965 163.1481 49726 163.96542 353824 172.96663 364088 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" 173.95067 69137 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" 174.96368 176685 182.02394 219299 183.01305 29099 186.95848 1299606 187.96631 313718 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" 188.95548 857536 189.96332 186926 190.95245 137352 191.9604 47830 195.08029 44992 197.09592 34790 198.95735 92614 199.99004 68767 200.10416 41752 201.94553 67186 "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2" 202.95348 33251 209.08081 61783 221.08427 44558 223.03563 36818 239.00398 30737 248.0112 2075778 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" 249.01437 81828 250.00818 1307328 251.0116 74515 252.00517 181091 252.98311 32483 258.0669 57263 282.05035 44010 283.048 46646 301.01404 30635 305.02228 45764 447.34622 81413 NAME: Metobromuron SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1843.9 PRECURSORMZ: 257.99976 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H11BrN2O2 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N INCHI: SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 57 69.06982 79294 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" 70.07767 70474 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" 71.08547 67846 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" 74.01505 127625 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.0229 397199 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" 76.03071 324682 "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" 81.06985 62803 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 85.10112 274891 88.01812 73402 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" 90.03382 1740254 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" 91.04161 4286118 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" 92.06197 486809 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06985 63603 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.04128 80858 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 97.10116 81181 104.06197 69168 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 115.05416 62621 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.93333 568369 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" 118.07758 54780 118.9313 597649 119.03649 267143 120.05692 55021 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" 141.01453 54888 142.949 1321804 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" 143.95229 77689 144.94694 1331059 145.95021 64352 147.08029 182728 148.06293 247504 154.94893 381076 "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True" 156.94696 395936 168.95209 1030472 169.95987 5315114 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" 170.95 1887914 171.95775 5272697 172.96568 835619 182.95514 466989 "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2" 183.97568 89754 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" 184.95309 459024 185.09596 63130 185.97357 66438 196.94698 2048888 197.04176 67757 197.95477 626413 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" 198.0499 67957 198.94492 2122378 199.95273 628910 205.12239 53628 208.97055 62176 "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2" 209.97867 148722 210.96874 63647 211.97658 172472 227.97127 58107 257.99976 4258880 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" 259.00308 400973 259.99765 4177426 261.00098 416740 NAME: Monolinuron SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1705.3 PRECURSORMZ: 214.05022 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C9H11ClN2O2 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N INCHI: SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 56 72.98392 1035007 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 74.01505 319609 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02291 1404798 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" 77.03853 210505 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04639 238004 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" 84.09333 236042 85.02834 211390 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" 85.10113 185716 86.10447 117583 88.01814 125884 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" 89.03851 216801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.03381 3218316 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" 91.05419 882804 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.05753 333877 98.03618 128731 98.99955 5853586 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 99.11677 275919 100.00285 437425 100.99663 1904012 105.06986 525917 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.04129 307629 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" 110.99953 579574 "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" 112.99657 293482 117.06979 236643 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.07758 192884 119.08548 622656 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 120.05692 214442 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" 121.0647 522914 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 123.9948 113051 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" 125.00259 2180260 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" 126.01041 9824004 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" 127.01817 2145518 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" 128.00742 3227433 128.06189 130867 129.01514 530830 131.04906 328051 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" 139.0056 513746 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 141.01454 149823 146.07253 306212 148.08371 477787 152.99745 2812478 154.00523 986662 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" 154.99452 877413 156.00223 293103 161.09598 216120 166.02911 175700 166.08978 210617 "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2" 175.07523 149037 191.10644 357922 214.05022 6243574 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" 215.05338 622235 216.04733 1995569 217.05081 186795 219.13779 556278 232.21826 191915 234.16132 103293 NAME: Pirimicarb SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1829.6 PRECURSORMZ: 238.1422 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C11H18N4O2 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N INCHI: SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 20 69.05725 3213044 "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False" 69.06982 3115614 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True" 72.04431 21660028 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" 83.02392 2352151 "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O" 96.04431 6457074 "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" 109.07597 6503936 "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" 110.05997 8320439 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" 123.05514 7939756 "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" 124.0756 2217595 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" 125.07084 2386296 "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True" 137.07085 11306251 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" 138.07864 9143825 150.10249 2854735 "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" 152.08171 4916438 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" 165.08975 2687388 "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False" 166.09738 194250800 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" 167.10057 19252846 193.0845 5387972 238.1422 29782884 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" 239.14543 3816677 NAME: Benalaxyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2388.6 PRECURSORMZ: 325.16748 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H23NO3 INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N INCHI: SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 33 77.0386 4873046 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 79.05426 6871117 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" 91.05426 53594916 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 92.05759 4553482 103.05426 2745110 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06994 7109329 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" 117.05731 13558197 "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" 118.0651 8048281 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" 120.08077 2906964 "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" 121.10119 7816492 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 132.08078 14732305 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 133.08859 6282428 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 146.09651 11727684 "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" 147.10436 8219070 "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False" 148.11203 242091696 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" 149.11537 26461248 162.12775 5650417 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" 174.09148 12331762 "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" 176.10707 61905332 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" 177.11034 7250766 202.08633 12635361 "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True" 204.10211 29720764 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" 205.10539 3782631 206.11768 51674160 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" 207.12549 27718816 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" 208.12889 3976375 234.11256 24516968 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" 235.11583 3156373 239.13057 2606493 266.15402 25079834 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" 267.15729 5023788 293.14099 8124682 325.16748 2926786 "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False" NAME: Benzoximate SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1925.6 PRECURSORMZ: 344.98682 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H18ClNO5 INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N INCHI: SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 35 75.0229 105276 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 77.03854 115672 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 112.97878 243911 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" 115.03894 86385 "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3" 125.98657 190933 126.06742 185089 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" 126.98189 107607 "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4" 127.98357 108224 140.97365 843914 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" 142.00543 145901 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" 142.97075 359197 "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl" 143.00711 114246 143.08543 133841 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 149.02327 106995 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" 154.00532 92075 "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO" 154.98924 199219 "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True" 155.06024 224072 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" 155.99707 227109 "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False" 156.98637 84265 "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl" 169.00502 198272 "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2" 170.00023 296423 "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2" 179.00096 473982 "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5" 183.99214 2800772 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" 184.99551 323424 185.98914 841734 194.99594 192031 196.98486 184802 "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4" 197.02367 117201 "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False" 197.99528 174846 "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3" 199.01553 8251376 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" 200.01884 840337 201.01256 2591049 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" 202.01592 292766 213.01862 160831 "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False" 291.12601 97188 "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5" NAME: Boscalid SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2830.2 PRECURSORMZ: 342.03207 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H12Cl2N2O INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N INCHI: SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 46 76.01814 10582415 "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True" 84.98389 1935522 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 87.02291 1737018 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" 94.02873 7383369 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" 95.08548 1824911 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 111.11678 1579215 111.99476 41749140 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" 112.99812 5925957 113.99184 16379348 114.04636 1426646 115.05416 1645781 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 130.00532 1967671 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" 138.04636 2105353 139.05418 12504047 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 139.98964 132083136 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" 140.04935 7393068 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 140.99293 8896231 141.98671 40299688 142.99008 1800805 150.04628 1338520 152.06192 1795807 164.04933 1773901 "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N" 166.06508 15334133 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" 167.07283 19326010 168.07613 2184450 201.03388 4933660 "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False" 202.0417 3153368 "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True" 203.03085 2278382 204.03365 14039655 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" 205.0369 1603450 206.03064 4100392 230.03665 10106663 "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True" 231.03989 1716098 232.03372 2693833 271.08636 2378171 "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True" 305.04742 1524045 "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O" 307.06305 18464352 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" 308.06641 3455549 309.06009 5247268 325.02911 5033886 "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2" 327.02606 2646276 342.03207 60513996 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" 343.03546 12110831 344.02899 39416760 345.03244 6461329 346.02585 4806558 NAME: Butafenacil SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2741.7 PRECURSORMZ: 474.08041 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C20H18ClF3N2O6 INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N INCHI: SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 12 82.02869 5575546 "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True" 123.99475 22355568 "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" 125.99178 7112878 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N" 179.98451 107604368 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" 180.98781 9480369 181.98148 34751428 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" 182.98496 3204502 196.98735 4067410 "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False" 331.00891 290431168 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" 332.0123 40438952 333.00571 93260048 334.00922 12213344 NAME: Myclobutanil SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2197.7 PRECURSORMZ: 288.11359 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C15H17ClN4 INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N INCHI: SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 70 67.05419 896719 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" 75.02291 1496786 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" 77.03853 1199480 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 82.03995 7425222 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" 83.04775 2551516 89.03854 1458188 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 99.02285 666513 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 101.03854 1466477 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" 102.04636 3579008 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 103.05416 706009 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 113.03848 679938 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" 114.03379 2628585 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" 115.05418 4653828 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06197 1639095 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.06979 896293 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 122.99952 2473776 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 125.0152 17011812 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 126.01853 1658755 127.01221 6991392 128.04938 10842621 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 129.06972 4488846 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 130.07759 670450 136.00742 1260442 137.0152 10490652 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 138.01851 1556720 139.01221 3999783 140.04936 2353825 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.05716 1052932 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 141.06975 1604814 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07767 1093221 143.08548 4351266 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 144.09331 3838116 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" 149.01529 1210166 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 150.01045 32701960 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" 151.03084 5259864 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" 152.03859 30460868 153.04193 3772260 154.03566 6962086 155.06024 1359284 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 163.01825 8436625 164.026 9636127 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" 165.01537 3981659 165.02953 1337405 166.02313 3174668 167.07288 728301 170.09631 1366988 "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True" 171.10411 3145556 176.03871 3654913 177.03401 1250622 178.04178 3141150 "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" 179.02441 64768152 179.06207 19659202 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" 180.0277 7309216 181.02135 21176028 181.05907 6404916 182.02467 2366087 182.06247 814643 184.11198 2804486 "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True" 191.04959 689840 192.03215 852731 "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True" 206.07307 7049906 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" 207.07628 809241 208.06995 2040189 218.04797 708456 "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True" 219.08092 2120840 220.08389 665818 245.05876 13485711 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" 246.06206 1734494 247.05577 4295750 288.11359 1245660 "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False" NAME: Oxadixyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2295.7 PRECURSORMZ: 278.12595 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H18N2O4 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N INCHI: SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 53 69.06982 351653 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" 77.03852 4395674 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 78.04638 1645440 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" 79.05419 2422068 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" 89.03854 1823832 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" 90.04642 1289737 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" 91.05418 14251144 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" 92.0575 2244859 93.06982 1761888 "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" 102.04633 1016028 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 103.05415 4273132 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.062 1304268 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False" 105.06986 10250152 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" 106.07317 2086755 111.04408 445252 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 115.05416 1310980 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 117.06985 3663466 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.0651 7673890 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" 120.05232 11488664 128.06192 483083 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.0697 681267 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 130.06508 2327286 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 131.07288 4059158 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" 132.08066 32581854 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 133.08403 5657732 134.09628 2352150 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 135.08022 392767 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 145.07588 2189940 "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True" 146.05986 1978777 "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True" 147.06786 936646 "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False" 148.07556 600683 "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True" 159.09158 750467 "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True" 160.07562 474930 "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" 161.10715 505403 "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True" 162.05467 443254 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" 163.09906 9484442 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" 164.10254 2538291 165.06981 371812 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.06506 332760 "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3" 167.07286 821481 "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3" 168.08078 660283 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" 180.08075 414341 "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.08859 1479163 "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3" 182.07265 1471012 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" 184.07555 357407 "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO" 192.10182 375980 "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" 206.10471 492709 209.01163 349743 210.06743 354992 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2" 211.07071 2587974 "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4" 228.09721 797010 233.09195 6278266 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" 278.12595 393616 "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False" NAME: Picoxystrobin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2105.4 PRECURSORMZ: 367.1023 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C18H16F3NO4 INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N INCHI: SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 61 75.02293 2328129 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" 76.03074 1954791 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" 77.03854 8824547 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04638 1738751 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" 89.03854 6480594 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" 90.04641 3818367 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" 91.05421 10647436 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" 93.02094 1731268 102.04636 15287196 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 103.05417 35887928 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.05753 4204220 105.06986 1991948 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 114.04632 2434117 115.05418 42630112 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.05752 7919551 117.06979 30539000 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.0412 9786528 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" 119.0491 3110811 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 126.0149 2903567 "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True" 127.02271 3746808 "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False" 128.06195 5983250 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.03339 18719600 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" 130.04129 8340270 "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False" 131.04907 26983126 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" 132.05238 3784774 133.06468 2632403 "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True" 135.02893 2636268 143.04915 2207225 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" 144.02556 2735227 "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True" 145.06473 159753008 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" 146.06805 21593294 146.07242 40491364 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" 147.02885 3221252 "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False" 147.07585 5120249 147.08023 8429315 "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" 157.02832 9271239 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" 158.03619 2903189 "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False" 161.05965 10743549 "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True" 172.0518 20046408 173.05965 37334512 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" 174.063 5367039 177.09091 3116538 "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True" 189.05454 24535516 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" 190.05778 3239694 204.07812 28421564 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" 205.08597 7240550 "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True" 234.05487 5081226 "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2" 247.06032 2987748 "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3" 248.06845 2100836 256.05676 4694080 "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO" 266.08096 2706251 "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True" 275.05502 8534991 "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False" 276.06357 5683552 292.05771 3766784 "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True" 303.05005 65795372 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" 304.05344 10952092 306.07373 1680585 "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True" 316.07794 1735931 "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True" 320.0527 3215687 "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True" 335.07614 78578832 336.07941 13873252 NAME: Piperonyl butoxide SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2431.9 PRECURSORMZ: 338.20828 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C19H30O5 INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N INCHI: SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 37 77.0385 8634896 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.05417 4426060 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" 89.05964 11234726 "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True" 91.05417 25703498 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06982 3703829 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 103.05413 8160772 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06981 4193728 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.04906 6274033 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 115.05411 6119153 "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True" 117.06977 20361802 "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True" 118.07756 34006672 119.08542 42684624 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" 120.08876 4007436 129.06972 5998646 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True" 131.04904 38356528 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" 132.05238 4272917 133.06465 4619666 "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" 135.04388 18947700 "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True" 135.08026 4536418 "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True" 136.05176 4704696 "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False" 145.0647 29094114 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True" 146.07248 32331390 "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False" 147.08028 37996860 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" 148.05167 8523160 "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False" 149.05957 69723600 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" 150.0629 6700390 161.05957 43727944 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" 162.06734 8726489 "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False" 163.03882 10274819 "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True" 164.08301 3430856 "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False" 165.09085 3876032 "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True" 175.07539 27978174 "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True" 176.08305 328996704 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" 177.09068 92861648 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" 178.09392 10456736 191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True" 193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True" NAME: Terbumeton SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1721 PRECURSORMZ: 225.15813 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N INCHI: SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 49 68.02425 3241046 "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" 69.00823 3203208 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" 69.06978 3909390 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" 70.07763 1072539 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" 71.06027 1689189 "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" 71.08543 2489219 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" 82.03989 1400733 "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3" 83.06025 5056684 "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" 84.04431 3992539 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO" 85.07592 3659791 "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 85.10107 4592372 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" 86.03476 1565340 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 94.00348 864633 "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O" 96.05549 3999113 "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" 97.07593 2157009 "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" 97.1011 2550219 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" 97.55536 4262068 98.03468 2477155 "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True" 100.05038 5870352 "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 111.05381 10995317 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" 112.05038 6452725 "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" 115.08643 2005076 "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True" 125.04565 1571803 "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True" 126.05344 3163076 126.06599 13275853 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" 127.06927 1662572 128.08162 3016184 "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True" 136.08676 3432391 "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O" 138.07719 985622 "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" 139.08504 2703774 "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False" 140.05649 5166549 "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True" 141.06429 13562389 142.07219 1312876 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True" 153.07689 2262792 "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" 154.07208 45041368 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" 155.07546 3578896 167.09265 1983993 "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True" 168.08786 16019429 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" 169.09558 80798384 170.09889 9169392 178.10844 885857 "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True" 182.1035 1734943 "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" 183.11128 841088 193.1082 2034351 "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O" 194.1035 1309275 "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" 208.1191 2368034 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O" 210.13466 83269656 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" 211.13805 9524882 225.15813 7356352 "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False" NAME: Rotenone SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 3213.7 PRECURSORMZ: 394.1413 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C23H22O6 INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N INCHI: SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 75 77.03855 333858 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 80.06201 174363 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" 81.06986 689261 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.0542 248058 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 93.06988 428032 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" 94.0777 521220 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" 95.08548 2166568 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 97.10114 635685 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" 98.10448 225622 102.04626 138233 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 103.05417 446411 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.06198 159439 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 105.06984 240809 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.07767 250151 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" 107.08549 394453 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 109.10116 430757 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" 110.10895 398608 112.12008 208757 113.13238 356689 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" 115.05415 232492 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 121.1011 760739 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 123.11671 484163 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" 126.13575 211181 129.06972 135363 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.08545 516042 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 133.10109 244375 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" 134.03607 163965 "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False" 135.11671 153371 "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" 136.12456 468881 137.1324 185111 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" 138.1402 500997 147.06545 575314 "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4" 147.11674 486678 "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True" 149.05959 557450 "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True" 149.13243 1054182 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" 151.14806 319378 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" 161.05957 402959 "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True" 161.1324 333876 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" 163.14803 135078 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" 169.10126 135197 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 173.13254 136599 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" 175.03886 133182 "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True" 175.14809 319855 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" 176.04684 141719 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False" 177.05456 2532605 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" 179.17934 261839 "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23" 181.19492 267817 184.08824 134300 191.07013 7441212 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" 191.17928 492541 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23" 192.07793 12469603 193.08139 1272201 207.21068 141538 208.03099 189864 209.01137 347181 "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6" 209.22642 201961 210.23418 133566 217.1951 134636 225.04286 219970 "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6" 233.22633 181135 235.24205 258281 249.25755 153322 259.24197 188776 266.9989 167096 267.99851 144434 334.35998 139131 341.01746 175825 355.06952 158517 371.36783 165968 373.38281 207009 394.1413 2272460 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" 395.1441 542636 400.98468 216548 454.45151 134526 474.51309 205759 NAME: Enilconazole SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2158.3 PRECURSORMZ: 296.04837 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C14H14Cl2N2O INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N INCHI: SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 57 73.02836 73657 75.0229 161867 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" 81.06986 395055 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 89.03851 143930 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05418 138031 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 99.0229 150607 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" 99.04401 151683 101.05967 70822 102.04635 330642 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 107.04907 84083 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 108.98389 120657 "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" 109.06478 121521 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 110.99952 115449 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" 114.0675 83323 115.05416 243185 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06194 88022 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 121.06469 142820 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 122.99949 107011 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 125.01503 108832 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 125.05963 121195 129.04456 97108 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" 129.06973 125514 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 135.08028 80772 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 136.00735 190434 137.00261 187307 "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO" 137.01515 435766 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 138.9996 254822 139.01216 205093 140.04935 90315 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 149.02325 151483 158.97618 1442028 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 159.9796 102208 160.97324 879113 161.97655 118529 162.97024 178419 168.06816 142765 "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2" 171.98398 752238 172.95552 6895678 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" 173.95883 996626 173.98106 456146 174.95252 4388656 175.95584 550967 176.02592 214400 "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN" 176.94954 729650 189.00444 83937 203.0369 512942 "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True" 205.0527 458732 "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True" 207.04964 87725 215.00235 3063703 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" 216.0058 271659 216.9995 2029979 218.00275 209716 218.99651 393925 225.09052 149396 240.02145 234586 "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False" 242.01862 119773 "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO" 261.07886 181976 "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True" NAME: Acibenzolar-S-methyl SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1900.6 PRECURSORMZ: 189.06958 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H6N2OS2 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N INCHI: SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 35 68.97928 1441748 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" 75.0229 643516 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" 77.03851 468733 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 80.97931 3020607 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS" 81.98711 777270 92.97931 665013 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS" 94.99492 3446460 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" 104.97932 519192 "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True" 105.98711 770082 106.9949 11428787 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" 108.00269 4021920 108.99075 855865 109.10111 489586 110.01839 451700 121.01053 1777947 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" 134.98975 13126589 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" 135.9976 7709681 136.98555 1188804 137.99333 451583 138.9669 7238242 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" 139.97026 432759 140.96266 636458 147.08026 869596 149.00546 1296694 "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True" 152.98254 11104459 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" 153.99037 2129880 154.97833 1067059 166.96188 7186869 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" 167.96518 649601 168.95763 673209 180.97748 35170308 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" 181.98511 18940586 182.97327 4613394 183.98112 1579728 189.06958 567394 NAME: Bupirimate SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2206.2 PRECURSORMZ: 316.15631 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H24N4O3S INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N INCHI: SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 60 68.02428 391335 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" 69.06982 665611 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" 71.08547 698228 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" 80.04942 477725 "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True" 81.04468 1185533 "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True" 82.06505 804018 "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True" 92.062 596825 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06986 568595 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 96.04433 5990234 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 108.01128 4199418 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" 109.076 5564672 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" 110.07116 1559772 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 120.05544 566286 "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O" 121.07592 609928 "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True" 122.07112 1603551 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" 123.09154 2136675 "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True" 125.06948 843331 "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O" 136.08684 673610 "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" 137.08202 728046 138.10248 7999061 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" 139.07387 1734446 "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False" 139.10579 730236 140.10689 1115850 "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" 141.0228 450097 "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S" 142.04329 723655 "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S" 148.08672 703084 "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" 149.07094 476097 "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O" 150.10251 8626553 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" 151.07399 729890 151.1058 1906761 152.08171 1150026 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True" 153.02283 407374 "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S" 164.08185 5859460 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" 165.10226 5415672 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" 166.09743 16583645 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" 167.10075 2375227 178.09741 1842205 "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True" 180.11302 1389729 "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True" 184.06511 444855 192.11308 1191332 "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True" 192.14941 4699605 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" 193.14471 28397720 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" 194.148 4174560 203.04837 1124663 "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True" 206.12869 619707 "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O" 208.14435 38982920 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" 209.14763 5889499 210.15059 421282 212.0963 996508 213.10425 687338 "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O" 224.09631 707638 228.04352 1122132 "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True" 230.05931 4356083 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" 273.10129 27072556 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" 274.10495 2763493 275.09714 1297058 301.13257 1464476 "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True" 316.15631 8799023 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" 317.15994 1180201 318.15164 455789 NAME: Buprofezin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2197.8 PRECURSORMZ: 305.15527 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C16H23N3OS INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N INCHI: SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 82 69.00826 1355196 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" 69.06979 1294869 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" 70.07765 655866 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" 71.99017 650607 "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True" 72.08067 485708 "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" 75.01368 3842790 77.03848 10972081 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04633 1617477 "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" 79.05415 1252347 "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" 83.06027 19009264 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" 84.04433 7308419 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" 85.07594 857691 "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 85.10109 863083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" 85.96941 2057480 "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True" 87.00107 815754 "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S" 89.02927 647408 91.05416 4251626 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.062 717069 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.05724 1367939 "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" 94.06505 868213 "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True" 95.08544 439542 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 97.07595 1327317 "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" 98.0838 658472 98.09634 1650335 "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True" 100.02142 13444122 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" 101.02482 798038 101.98814 2186888 102.01726 680412 102.99598 1982333 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" 104.04937 21201032 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" 105.0572 38263748 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" 106.06498 27043344 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" 107.07278 4008059 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" 109.01055 645728 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" 111.05518 618006 "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True" 114.03712 547805 "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True" 115.03233 12451006 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" 116.0527 6254160 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" 117.06972 882516 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.05237 1127110 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" 119.03644 13264936 120.03978 1249149 125.1072 3025172 "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True" 129.06966 952640 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 130.07754 468043 131.07619 8989051 132.08072 2154241 133.08839 1222442 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 136.02141 1549116 "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True" 138.037 425733 "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True" 139.12282 2748517 "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True" 140.1306 4615958 157.07927 6574844 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" 158.05064 1341797 160.05037 1083310 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" 161.09587 450188 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" 171.09488 17857656 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" 172.10262 19588170 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" 173.10608 2442936 174.06598 559025 "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O" 174.09853 1518946 175.08643 39715440 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" 176.08974 4391454 185.11054 3581876 "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True" 189.10205 600066 "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True" 190.10986 6276612 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" 191.11319 695721 192.03493 2503641 193.04285 3629699 "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True" 193.10103 797642 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" 194.04613 411611 216.11304 1343350 "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True" 218.12866 690327 "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True" 230.12862 1520914 248.09746 5890144 249.10548 10520900 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" 250.10876 1654261 251.10147 500988 263.10828 914593 277.16052 1711819 290.13165 473473 "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True" 305.15527 1771183 "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False" NAME: Carboxin SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2221 PRECURSORMZ: 235.06619 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H13NO2S INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N INCHI: SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 20 77.03858 2239056 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 86.98994 21825602 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" 87.99775 1982824 88.98571 1033768 91.05427 1041453 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.04949 1756900 "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" 93.05735 2717821 "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" 115.05425 1569090 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 132.04439 4252006 "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" 142.00845 1473116 143.01614 93770976 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" 144.01938 6343194 145.01186 4541606 175.06284 991771 "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False" 190.00829 1004105 218.03969 13584838 219.04314 1551567 235.06619 40728060 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" 236.06963 5109536 237.0619 2110238 NAME: Ethofumesate SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 1954.4 PRECURSORMZ: 286.08679 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C13H18O5S INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N INCHI: SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 51 71.08549 865761 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" 77.03853 5498833 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04637 1365246 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" 78.98478 842250 "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True" 79.05419 8883836 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" 80.05753 715402 81.06986 2676462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 85.10114 903865 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" 89.03854 916264 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.0542 9292769 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.05755 869818 93.06988 864479 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.04129 1084918 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" 95.08549 1106636 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 103.05418 4161526 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 104.06198 700341 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" 105.06984 18797736 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.07318 1884048 107.04907 2753994 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 109.06477 3306380 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 115.05416 9099168 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" 116.05748 1180992 117.06976 839588 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" 119.04909 2023699 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 121.0647 1611190 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 122.07252 2102409 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" 123.04393 3274576 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" 131.04909 642230 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" 133.0647 24673474 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" 134.07248 4586672 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" 135.08031 2949821 "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" 136.05182 666832 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2" 137.05962 36075832 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" 138.06293 3112914 143.04909 3782752 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" 147.04392 2326643 "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True" 149.05966 1580306 "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True" 150.06746 1115881 "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False" 161.0596 63782424 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" 162.06293 8898819 163.07518 10025008 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" 164.07861 1258435 179.07016 24611972 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" 180.07346 2499862 201.02148 1562419 "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True" 207.1015 58338612 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" 208.1048 7812916 241.05273 3867648 "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" 286.08679 18776166 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" 287.09027 2537814 288.0824 1036230 NAME: Fenamidone SCANNUMBER: -1 RETENTIONTIME: -1 RETENTIONINDEX: 2516.1 PRECURSORMZ: 311.10815 PRECURSORTYPE: [M]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C17H17N3OS INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N INCHI: SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) COLLISIONENERGY: 70eV INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS INSTRUMENTTYPE: GC-EI-Orbitrap IONIZATION: EI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 48 69.06982 2282108 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" 71.08547 6487670 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" 77.03851 17415344 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04636 4880671 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" 79.05417 1316675 "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" 85.10111 8420531 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" 91.04161 18427032 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" 92.04941 7277821 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" 93.05727 3978164 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" 99.11674 2328901 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" 102.04636 1350028 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" 103.05415 17174370 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" 104.06195 9726849 "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False" 105.06982 8156076 "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" 106.06507 1589715 "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True" 113.13237 1360232 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" 118.06498 7179476 "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True" 119.06025 1747935 "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True" 121.01054 6952288 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" 129.04457 2381139 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" 130.06502 2036222 "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True" 131.06024 1694144 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" 132.05687 5223785 133.06467 1497173 "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True" 146.05989 1635793 "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" 162.03708 6358848 "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True" 163.03226 2270290 "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S" 180.0806 5085106 "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 191.06355 1931709 "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True" 194.09631 2147028 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" 195.09154 2761186 206.07457 32152276 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" 207.07802 3378894 209.10724 7216709 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" 210.11507 16279203 211.11832 2385281 223.08647 7150340 "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True" 237.10208 73182472 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" 238.10997 95774784 239.11317 16036299 240.11644 1359291 253.06654 1780430 "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS" 268.09 129797872 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" 269.09351 20215544 270.08588 6998940 283.11356 8692036 284.11704 1569478 311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"