comparison test-data/metadata_merge/output.msp @ 0:ea891750acfc draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4

0:ea891750acfc

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