MassBank Record: RP017812



 Catechin(+); LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017812
RECORD_TITLE: Catechin(+); LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 178

CH$NAME: Catechin(+) CH$NAME: (+)-catechin CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.0790 CH$SMILES: Oc1ccc(cc1O)[C@H]3Oc2cc(O)cc(O)c2C[C@@H]3O CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 CH$LINK: CAS 154-23-4 CH$LINK: CHEBI 15600 CH$LINK: KEGG C06562 CH$LINK: LIPIDMAPS LMPK12020001 CH$LINK: PUBCHEM CID:9064 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N CH$LINK: CHEMSPIDER 8711
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.555 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.0717 MS$FOCUSED_ION: PRECURSOR_M/Z 289.0718 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-000j-0190000000-b80138609e4548c0733c PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 95.0503 58 13 97.0293 82 18 109.0304 140 32 149.0239 68 15 151.0398 238 54 152.045 48 10 159.0441 62 14 161.024 40 9 161.0605 52 11 162.0338 42 9 165.0197 258 59 167.0339 98 22 175.0396 74 16 177.0596 42 9 179.036 192 43 180.0449 38 8 187.0398 172 39 188.0494 78 17 200.0518 34 7 201.0568 36 8 202.0659 46 10 203.0719 752 172 205.0509 814 186 213.053 34 7 217.0541 38 8 221.0833 98 22 227.0721 138 31 245.0821 2520 577 247.0604 42 9 247.0854 34 7 249.0622 28 6 259.0585 28 6 271.0594 42 9 289.0715 4362 999 //