Mercurial > repos > recetox > matchms_filtering
comparison test-data/similarity/rcx_exposome_pesticides_subset.msp @ 5:a177ac3c752c draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:25:01 +0000 |
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4:357df6c47d92 | 5:a177ac3c752c |
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1 NAME: Acephate | |
2 SCANNUMBER: 1161 | |
3 RETENTIONTIME: 1.232997 | |
4 PRECURSORMZ: 184.0194 | |
5 PRECURSORTYPE: [M+H]+ | |
6 IONMODE: Positive | |
7 SPECTRUMTYPE: Centroid | |
8 FORMULA: C4H10NO3PS | |
9 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N | |
10 INCHI: | |
11 SMILES: COP(=O)(N=C(O)C)SC | |
12 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) | |
13 COLLISIONENERGY: | |
14 INSTRUMENT: LC Orbitrap Fusion Tribrid MS | |
15 INSTRUMENTTYPE: LC-ESI-Orbitrap | |
16 IONIZATION: ESI+ | |
17 LICENSE: CC BY-NC | |
18 COMMENT: | |
19 Num Peaks: 16 | |
20 90.09368 1128 | |
21 93.11512 1241 | |
22 95.10279 1118 | |
23 101.31465 1152 | |
24 102.90688 1322 | |
25 103.98039 1201 | |
26 112.01607 12289 | |
27 112.99994 38027 | |
28 115.00399 1634 | |
29 124.98121 922 | |
30 128.97701 9208 | |
31 132.57193 1350 | |
32 135.84808 1428 | |
33 142.99275 16419 | |
34 147.94205 1750 | |
35 173.5094 2353 | |
36 | |
37 NAME: Carbaryl | |
38 SCANNUMBER: 2257 | |
39 RETENTIONTIME: 5.259445 | |
40 PRECURSORMZ: 202.0863 | |
41 PRECURSORTYPE: [M+H]+ | |
42 IONMODE: Positive | |
43 SPECTRUMTYPE: Centroid | |
44 FORMULA: C12H11NO2 | |
45 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N | |
46 INCHI: | |
47 SMILES: CN=C(Oc1cccc2c1cccc2)O | |
48 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) | |
49 COLLISIONENERGY: | |
50 INSTRUMENT: LC Orbitrap Fusion Tribrid MS | |
51 INSTRUMENTTYPE: LC-ESI-Orbitrap | |
52 IONIZATION: ESI+ | |
53 LICENSE: CC BY-NC | |
54 COMMENT: | |
55 Num Peaks: 1 | |
56 145.06491 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" | |
57 | |
58 NAME: Dicrotophos | |
59 SCANNUMBER: 1516 | |
60 RETENTIONTIME: 2.025499 | |
61 PRECURSORMZ: 238.0844 | |
62 PRECURSORTYPE: [M+H]+ | |
63 IONMODE: Positive | |
64 SPECTRUMTYPE: Centroid | |
65 FORMULA: C8H16NO5P | |
66 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N | |
67 INCHI: | |
68 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC | |
69 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) | |
70 COLLISIONENERGY: | |
71 INSTRUMENT: LC Orbitrap Fusion Tribrid MS | |
72 INSTRUMENTTYPE: LC-ESI-Orbitrap | |
73 IONIZATION: ESI+ | |
74 LICENSE: CC BY-NC | |
75 COMMENT: | |
76 Num Peaks: 5 | |
77 112.074 102027 | |
78 112.07591 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" | |
79 127.01563 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" | |
80 193.02605 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" | |
81 238.08437 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" | |
82 | |
83 NAME: Dimethoate | |
84 SCANNUMBER: 1865 | |
85 RETENTIONTIME: 2.866696 | |
86 PRECURSORMZ: 230.0072 | |
87 PRECURSORTYPE: [M+H]+ | |
88 IONMODE: Positive | |
89 SPECTRUMTYPE: Centroid | |
90 FORMULA: C5H12NO3PS2 | |
91 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N | |
92 INCHI: | |
93 SMILES: CN=C(CSP(=S)(OC)OC)O | |
94 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) | |
95 COLLISIONENERGY: | |
96 INSTRUMENT: LC Orbitrap Fusion Tribrid MS | |
97 INSTRUMENTTYPE: LC-ESI-Orbitrap | |
98 IONIZATION: ESI+ | |
99 LICENSE: CC BY-NC | |
100 COMMENT: | |
101 Num Peaks: 8 | |
102 88.0219 548446 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" | |
103 124.98233 183861 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" | |
104 142.99275 722053 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" | |
105 156.95422 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" | |
106 170.97 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" | |
107 197.98123 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" | |
108 198.96501 5415933 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" | |
109 230.00722 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" | |
110 | |
111 NAME: Dimethomorph | |
112 SCANNUMBER: 3852 | |
113 RETENTIONTIME: 7.060486 | |
114 PRECURSORMZ: 388.1316 | |
115 PRECURSORTYPE: [M+H]+ | |
116 IONMODE: Positive | |
117 SPECTRUMTYPE: Centroid | |
118 FORMULA: C21H22NO4Cl | |
119 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N | |
120 INCHI: | |
121 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl | |
122 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) | |
123 COLLISIONENERGY: | |
124 INSTRUMENT: LC Orbitrap Fusion Tribrid MS | |
125 INSTRUMENTTYPE: LC-ESI-Orbitrap | |
126 IONIZATION: ESI+ | |
127 LICENSE: CC BY-NC | |
128 COMMENT: | |
129 Num Peaks: 22 | |
130 114.05532 468862 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" | |
131 125.01571 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" | |
132 138.99484 4138370 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" | |
133 155.0705 425164 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" | |
134 165.05519 15513399 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" | |
135 165.06543 350695 | |
136 195.08057 386226 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" | |
137 215.0262 490061 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" | |
138 223.07544 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" | |
139 227.02576 230514 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" | |
140 229.04225 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" | |
141 235.07555 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" | |
142 238.09914 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" | |
143 242.04929 2449236 | |
144 243.02142 891584 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" | |
145 257.03726 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" | |
146 258.04443 3232295 | |
147 266.0943 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" | |
148 270.04492 608851 | |
149 273.06772 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" | |
150 286.03912 483547 | |
151 301.06311 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" |