Mercurial > repos > recetox > matchms_filtering

comparison test-data/metadata_merge/output.msp @ 11:36a53917818d draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
author recetox
date Thu, 23 Nov 2023 09:52:44 +0000
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10:7b999731eb7f 11:36a53917818d
1 INCHI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
2 INSTRUMENTTYPE: LC-ESI-QQ
3 COLLISIONENERGY: 40
4 FORMULA: C10H15N5O10P2
5 NAME: ADP
6 PRECURSORMZ: 428.31
7 IONMODE: positive
8 INCHIKEY: XTWYTFMLZFPYCI-UHFFFAOYSA-N
9 SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
10 NUM PEAKS: 2
11 135.0 83.0
12 136.0 999.0
13
14 INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N
15 INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
16 INSTRUMENTTYPE: LC-ESI-ITFT
17 COLLISIONENERGY: 60 % (nominal)
18 FORMULA: C6H6O4
19 NAME: Kojic acid
20 PRECURSORTYPE: [M-H]-
21 PRECURSORMZ: 141.0193
22 IONMODE: negative
23 SMILES: C1=C(OC=C(C1=O)O)CO
24 NUM PEAKS: 1
25 141.0194 999.0
26
27 INCHI: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
28 INSTRUMENTTYPE: LC-ESI-ITFT
29 COLLISIONENERGY: 85% (nominal)
30 FORMULA: C18H22N2
31 NAME: Cyclizine
32 PRECURSORTYPE: [M+H]+
33 PRECURSORMZ: 267.1856
34 IONMODE: positive
35 INCHIKEY: nan
36 SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
37 NUM PEAKS: 3
38 99.0917 6.0
39 165.0698 2.0
40 167.0856 999.0
41