Mercurial > repos > recetox > matchms_formatter
view test-data/metadata_merge/output.msp @ 18:86a45ba3d3f2 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 0ea5c86ceabe9f24dd61b399127b0d19a0ae2657
author | recetox |
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date | Fri, 01 Dec 2023 11:16:22 +0000 |
parents | afc881c21a62 |
children |
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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) INSTRUMENTTYPE: LC-ESI-QQ COLLISIONENERGY: 40 FORMULA: C10H15N5O10P2 NAME: ADP PRECURSORMZ: 428.31 IONMODE: positive INCHIKEY: XTWYTFMLZFPYCI-UHFFFAOYSA-N SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O NUM PEAKS: 2 135.0 83.0 136.0 999.0 INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 INSTRUMENTTYPE: LC-ESI-ITFT COLLISIONENERGY: 60 % (nominal) FORMULA: C6H6O4 NAME: Kojic acid PRECURSORTYPE: [M-H]- PRECURSORMZ: 141.0193 IONMODE: negative SMILES: C1=C(OC=C(C1=O)O)CO NUM PEAKS: 1 141.0194 999.0 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 INSTRUMENTTYPE: LC-ESI-ITFT COLLISIONENERGY: 85% (nominal) FORMULA: C18H22N2 NAME: Cyclizine PRECURSORTYPE: [M+H]+ PRECURSORMZ: 267.1856 IONMODE: positive INCHIKEY: nan SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3 NUM PEAKS: 3 99.0917 6.0 165.0698 2.0 167.0856 999.0