ACCESSION: MSBNK-BGC_Munich-RP017803
RECORD_TITLE: Catechin(+); LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.548 min
AC$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$SPLASH: splash10-01w4-1900000000-a8cf9fb5369e3f0d71aa
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.0227 74 22
  59.0489 114 34
  64.0889 38 11
  67.0172 124 37
  68.0365 46 14
  71.0486 76 23
  79.0538 100 30
  83.0126 116 35
  83.0483 578 175
  86.0946 36 10
  91.0536 808 245
  93.0333 488 148
  97.0276 246 74
  99.0072 98 29
  105.033 332 101
  107.0494 120 36
  109.0284 54 16
  111.0098 106 32
  111.0437 504 153
  112.0484 74 22
  115.0538 82 24
  115.997 46 14
  117.0346 44 13
  119.049 574 174
  123.0437 3238 985
  127.0384 52 15
  130.0741 36 10
  135.0448 144 43
  139.0382 3282 999
  143.048 448 136
  144.0537 42 12
  145.0278 74 22
  147.0436 2196 668
  148.0465 354 107
  149.0601 112 34
  150.0336 36 10
  151.0224 40 12
  151.0744 54 16
  151.084 36 10
  152.0453 58 17
  152.0803 52 15
  153.0267 36 10
  153.0551 44 13
  157.0656 48 14
  159.0425 60 18
  161.059 1464 445
  162.0623 196 59
  163.0384 412 125
  163.0595 42 12
  165.0541 226 68
  169.0615 76 23
  169.0896 36 10
  177.0523 216 65
  179.0715 146 44
  189.0553 272 82
  189.1005 38 11
  190.0847 72 21
  193.9939 44 13
  207.0634 80 24
  225.0557 52 15
  231.0637 64 19
  245.0431 262 79
//