ACCESSION: MSBNK-BS-BS003014
RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.07.31)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Catechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.0790
CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$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: COMPTOX DTXSID3022322
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N
CH$LINK: PUBCHEM CID:9064

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8794-3005.43
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 120.152 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 289.0769
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-052k-0960000000-77945100b7a1f6311aea
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  95.0532 125 125
  97.0310 306 306
  108.0602 93 93
  109.0320 670 670
  110.0333 121 121
  121.0308 121 121
  123.0488 228 228
  125.0283 683 683
  135.0468 88 88
  137.0268 555 555
  139.0485 99 99
  149.0274 482 482
  150.0355 170 170
  151.0426 316 316
  159.0471 103 103
  160.0524 129 129
  163.0447 127 127
  167.0403 116 116
  175.0474 174 174
  179.0395 161 161
  188.0492 108 108
  189.0591 133 133
  199.0565 101 101
  203.0748 220 220
  205.0543 299 299
  215.0798 95 95
  221.0860 295 295
  227.0771 284 284
  229.0572 93 93
  245.0856 999 999
  246.0900 155 155
  247.0674 125 125
  271.0620 86 86
  289.0769 842 842
  290.0836 88 88
//