ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 8711
CH$LINK: COMPTOX DTXSID3022322

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
//