ACCESSION: MSBNK-BGC_Munich-RP017801
RECORD_TITLE: Catechin(+); LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.548 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 291.0866
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0863
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$SPLASH: splash10-0006-0290000000-5f3201183643efe78eed
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  64.0183 62 1
  68.9971 64 1
  81.021 62 1
  94.0251 68 1
  97.0609 84 1
  101.0103 158 2
  103.0545 62 1
  113.0315 60 1
  116.0258 70 1
  123.0436 1802 30
  124.0468 194 3
  133.0405 64 1
  135.0523 66 1
  137.003 84 1
  139.0384 3946 66
  139.9754 126 2
  140.042 260 4
  140.0913 62 1
  147.0429 536 9
  148.0055 60 1
  148.0513 100 1
  151.0389 650 11
  152.0777 64 1
  153.0536 240 4
  154.0369 62 1
  163.0381 300 5
  163.0482 92 1
  165.0542 5626 95
  166.058 508 8
  168.0748 70 1
  169.0491 300 5
  175.9752 96 1
  181.0251 60 1
  181.0489 136 2
  182.106 66 1
  185.0975 66 1
  188.0663 64 1
  203.0216 100 1
  203.0686 92 1
  205.0524 66 1
  207.0635 220 3
  211.9972 94 1
  224.981 64 1
  228.0766 64 1
  231.0624 114 1
  237.0525 76 1
  243.0654 88 1
  243.9761 74 1
  244.9846 64 1
  245.0454 66 1
  248.9902 76 1
  249.0413 72 1
  249.0773 232 3
  250.0731 64 1
  257.0191 66 1
  259.0609 86 1
  264.9875 66 1
  272.9919 92 1
  273.0761 1760 29
  274.0797 330 5
  281.0681 102 1
  289.0707 2206 37
  290.0759 326 5
  291.0862 58870 999
  293.0914 758 12
//