MassBank Record: RP017813



 Catechin(+); LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017813
RECORD_TITLE: Catechin(+); LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-0a59-7910000000-e80091ec01dea0b44603 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 57.0346 252 617 69.0342 78 190 77.04 40 97 79.0192 56 137 80.0274 64 156 81.0343 240 587 83.0143 240 587 95.0147 54 132 95.05 134 328 97.0295 248 607 108.0227 60 146 109.0305 408 999 110.0365 66 161 121.0298 78 190 122.0385 92 225 123.0462 176 430 125.0256 62 151 145.0376 28 68 149.0265 32 78 150.0347 60 146 151.0406 28 68 158.0363 28 68 159.0458 158 386 164.013 90 220 173.0614 46 112 175.0778 48 117 179.0387 28 68 187.0385 40 97 188.0482 52 127 189.0179 30 73 202.0649 80 195 203.0729 78 190 205.0515 82 200 221.084 40 97 232.0362 34 83 //