ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 8711
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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
//