Mercurial > repos > recetox > matchms_spectral_similarity

comparison test-data/similarity/rcx_exposome_pesticides_subset.msp @ 0:9ff95a1a2705 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:07 +0000
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-1:000000000000 0:9ff95a1a2705
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"