Mercurial > repos > recetox > matchms_fingerprint_similarity
view test-data/similarity/rcx_exposome_pesticides_subset.msp @ 2:79accd21387c draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a493624c962d820d962bd81c14aceede5d5be5b4
author | recetox |
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date | Thu, 19 Oct 2023 15:26:28 +0000 |
parents | 84af792d3a78 |
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NAME: Acephate SCANNUMBER: 1161 RETENTIONTIME: 1.232997 PRECURSORMZ: 184.0194 PRECURSORTYPE: [M+H]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C4H10NO3PS INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N INCHI: SMILES: COP(=O)(N=C(O)C)SC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) COLLISIONENERGY: INSTRUMENT: LC Orbitrap Fusion Tribrid MS INSTRUMENTTYPE: LC-ESI-Orbitrap IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 16 90.09368 1128 93.11512 1241 95.10279 1118 101.31465 1152 102.90688 1322 103.98039 1201 112.01607 12289 112.99994 38027 115.00399 1634 124.98121 922 128.97701 9208 132.57193 1350 135.84808 1428 142.99275 16419 147.94205 1750 173.5094 2353 NAME: Carbaryl SCANNUMBER: 2257 RETENTIONTIME: 5.259445 PRECURSORMZ: 202.0863 PRECURSORTYPE: [M+H]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C12H11NO2 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cccc2c1cccc2)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) COLLISIONENERGY: INSTRUMENT: LC Orbitrap Fusion Tribrid MS INSTRUMENTTYPE: LC-ESI-Orbitrap IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 1 145.06491 1326147 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" NAME: Dicrotophos SCANNUMBER: 1516 RETENTIONTIME: 2.025499 PRECURSORMZ: 238.0844 PRECURSORTYPE: [M+H]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C8H16NO5P INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N INCHI: SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) COLLISIONENERGY: INSTRUMENT: LC Orbitrap Fusion Tribrid MS INSTRUMENTTYPE: LC-ESI-Orbitrap IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 5 112.074 102027 112.07591 9070987 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" 127.01563 3230337 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" 193.02605 7897744 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" 238.08437 2973124 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" NAME: Dimethoate SCANNUMBER: 1865 RETENTIONTIME: 2.866696 PRECURSORMZ: 230.0072 PRECURSORTYPE: [M+H]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C5H12NO3PS2 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N INCHI: SMILES: CN=C(CSP(=S)(OC)OC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) COLLISIONENERGY: INSTRUMENT: LC Orbitrap Fusion Tribrid MS INSTRUMENTTYPE: LC-ESI-Orbitrap IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 8 88.0219 548446 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" 124.98233 183861 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" 142.99275 722053 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" 156.95422 80792 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" 170.97 1426256 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" 197.98123 240915 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" 198.96501 5415933 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" 230.00722 497851 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" NAME: Dimethomorph SCANNUMBER: 3852 RETENTIONTIME: 7.060486 PRECURSORMZ: 388.1316 PRECURSORTYPE: [M+H]+ IONMODE: Positive SPECTRUMTYPE: Centroid FORMULA: C21H22NO4Cl INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N INCHI: SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) COLLISIONENERGY: INSTRUMENT: LC Orbitrap Fusion Tribrid MS INSTRUMENTTYPE: LC-ESI-Orbitrap IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: Num Peaks: 22 114.05532 468862 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" 125.01571 886745 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 138.99484 4138370 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 155.0705 425164 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" 165.05519 15513399 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" 165.06543 350695 195.08057 386226 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" 215.0262 490061 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" 223.07544 702025 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" 227.02576 230514 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" 229.04225 216308 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" 235.07555 241142 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" 238.09914 1323577 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" 242.04929 2449236 243.02142 891584 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" 257.03726 578874 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" 258.04443 3232295 266.0943 358273 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" 270.04492 608851 273.06772 3866006 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" 286.03912 483547 301.06311 4060551 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"