Mercurial > repos > recetox > matchms_split
view test-data/similarity/rcx_gc-ei_ms_subset.msp @ 5:97be845e45c2 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author | recetox |
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date | Thu, 12 Oct 2023 13:27:42 +0000 |
parents | 0cf68b536cd1 |
children |
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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: 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