Mercurial > repos > recetox > matchms_networking

comparison test-data/remove_spectra/require_compound_name.msp @ 21:9c12114c7aee draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:10:10 +0000
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20:7a8743876c60 21:9c12114c7aee
1 FORMULA: C13H14O
2 CASNO: 2000130-22-2
3 ID: 7198
4 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
5 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
6 PARENT_MASS: 186.1044655
7 RETENTION_INDEX: 1588.0
8 PUBCHEMID: 130762197
9 NOMINAL_MASS: 186
10 INCHI: nan
11 NUM PEAKS: 20
12 51.0 89.92
13 63.0 89.92
14 77.0 179.84
15 88.0 39.96
16 89.0 59.95
17 91.0 49.95
18 102.0 149.86
19 113.0 49.95
20 115.0 229.79
21 127.0 139.87
22 128.0 999.0
23 129.0 199.82
24 144.0 99.91
25 155.0 119.89
26 156.0 14.89
27 157.0 1.1
28 158.0 0.1
29 186.0 39.96
30 187.0 5.89
31 188.0 0.5
32
33 FORMULA: C34H54O4
34 CASNO: 2000774-54-3
35 ID: 36905
36 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
37 COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
38 PARENT_MASS: 526.40221
39 RETENTION_INDEX: 3353.0
40 PUBCHEMID: 236415
41 NOMINAL_MASS: 526
42 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
43 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
44 NUM PEAKS: 14
45 189.0 419.62
46 203.0 249.77
47 216.0 149.86
48 262.0 79.93
49 276.0 49.95
50 393.0 149.86
51 423.0 219.8
52 453.0 179.84
53 466.0 999.0
54 526.0 179.84
55 527.0 68.94
56 528.0 14.29
57 529.0 2.1
58 530.0 0.2
59
60 IONMODE: negative
61 SPECTRUMTYPE: Centroid
62 COMPOUND_NAME: C001
63 RETENTION_TIME: 38.74
64 RETENTION_INDEX: None
65 NUM PEAKS: 16
66 138.9121 10186226.0
67 175.0641 26780143.0
68 196.8658 21390430.0
69 198.8647 21688594.0
70 206.9034 26130980.0
71 254.8252 23747536.0
72 258.8237 15532799.0
73 266.8652 9805546.0
74 312.7841 10051801.0
75 316.7777 10734168.0
76 372.7383 19374863.0
77 382.8218 12815572.0
78 392.7685 10913351.0
79 434.7287 9943329.0
80 440.7322 10603010.0
81 488.6825 12267966.0
82
83 SCANNUMBER: -1
84 IONMODE: positive
85 SPECTRUMTYPE: Centroid
86 FORMULA: C20H12
87 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
88 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
89 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
90 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
91 IONIZATION: EI+
92 LICENSE: CC BY-NC
93 COMPOUND_NAME: Perylene
94 RETENTION_TIME: None
95 RETENTION_INDEX: 2886.9
96 ADDUCT: [M]+
97 COLLISION_ENERGY: 70eV
98 INSTRUMENT_TYPE: GC-EI-Orbitrap
99 CHARGE: 1
100 PARENT_MASS: 251.08595400000002
101 PRECURSOR_MZ: 251.08540542009078
102 NUM PEAKS: 3
103 250.07765 0.3282529462971431
104 252.09323 1.0
105 253.09656 0.20573802940517583
106