Mercurial > repos > recetox > matchms_formatter
comparison test-data/metadata_merge/input.msp @ 16:afc881c21a62 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
| author | recetox |
|---|---|
| date | Thu, 23 Nov 2023 09:54:20 +0000 |
| parents | |
| children |
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| 15:37da26e798f2 | 16:afc881c21a62 |
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| 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 NUM PEAKS: 2 | |
| 9 135.0 83.0 | |
| 10 136.0 999.0 | |
| 11 | |
| 12 INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N | |
| 13 INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 | |
| 14 INSTRUMENTTYPE: LC-ESI-ITFT | |
| 15 COLLISIONENERGY: 60 % (nominal) | |
| 16 FORMULA: C6H6O4 | |
| 17 NAME: Kojic acid | |
| 18 PRECURSORTYPE: [M-H]- | |
| 19 PRECURSORMZ: 141.0193 | |
| 20 IONMODE: negative | |
| 21 NUM PEAKS: 1 | |
| 22 141.0194 999.0 | |
| 23 | |
| 24 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 | |
| 25 INSTRUMENTTYPE: LC-ESI-ITFT | |
| 26 COLLISIONENERGY: 85% (nominal) | |
| 27 FORMULA: C18H22N2 | |
| 28 NAME: Cyclizine | |
| 29 PRECURSORTYPE: [M+H]+ | |
| 30 PRECURSORMZ: 267.1856 | |
| 31 IONMODE: positive | |
| 32 NUM PEAKS: 3 | |
| 33 99.0917 6.0 | |
| 34 165.0698 2.0 | |
| 35 167.0856 999.0 |