ACCESSION: MSBNK-BGC_Munich-RP017802
RECORD_TITLE: Catechin(+); LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.548 min
AC$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$SPLASH: splash10-052r-0930000000-0b050ecee190a590fdfd
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  65.0231 62 8
  68.0348 68 9
  69.034 54 7
  78.0185 36 5
  81.033 144 20
  82.0415 42 6
  83.0123 38 5
  89.011 44 6
  91.0994 50 7
  93.0329 120 17
  95.0482 166 23
  105.0336 82 11
  105.042 70 10
  105.0656 46 6
  111.0404 66 9
  114.0264 56 8
  117.0079 104 14
  119.049 226 32
  121.076 50 7
  122.0354 46 6
  123.0438 3390 485
  123.9802 66 9
  124.011 80 11
  136.0595 74 10
  137.0592 50 7
  139.0382 6980 999
  140.0421 728 104
  141.0435 46 6
  141.9854 44 6
  145.0519 82 11
  147.0431 2982 426
  149.0611 66 9
  151.0386 432 61
  153.0531 86 12
  156.0446 138 19
  157.9855 94 13
  161.0588 726 103
  162.0627 66 9
  163.0387 764 109
  164.0433 60 8
  164.0593 56 8
  165.0537 3434 491
  166.058 324 46
  169.0481 274 39
  170.0562 78 11
  175.0849 64 9
  176.0696 42 6
  177.0041 36 5
  177.0534 148 21
  178.0142 68 9
  179.0701 636 91
  180.0743 66 9
  181.0488 222 31
  182.0528 52 7
  186.9736 54 7
  187.04 84 12
  189.0553 254 36
  190.0638 76 10
  190.0834 36 5
  194.0453 40 5
  197.0579 82 11
  198.0995 68 9
  200.0448 130 18
  203.0689 170 24
  205.0495 234 33
  205.0872 146 20
  206.0939 92 13
  207.0652 4906 702
  208.0686 466 66
  209.0687 46 6
  213.0548 50 7
  227.0676 82 11
  231.063 264 37
  232.0673 122 17
  241.0828 96 13
  243.0654 96 13
  249.0749 426 60
  250.0793 218 31
  255.0638 84 12
  255.0842 42 6
  271.062 60 8
  273.0405 90 12
  273.0758 494 70
  274.0791 150 21
  291.0862 1050 150
//