ACCESSION: MSBNK-BS-BS003894
RECORD_TITLE: Catechin gallate; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Catechin gallate
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₂H₁₈O₁₀
CH$EXACT_MASS: 442.0900
CH$SMILES: C1([C@]([H])([C@@]([H])(OC2=C(C(=C(C(=C21)O[H])[H])O[H])[H])C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])OC(=O)C4=C(C(=C(C(=C4[H])O[H])O[H])O[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
CH$LINK: CAS 130405-40-2
CH$LINK: COMPTOX DTXSID70156528
CH$LINK: INCHIKEY LSHVYAFMTMFKBA-CTNGQTDRSA-N
CH$LINK: PUBCHEM CID:6419835

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8509-1505.14
AC$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 283.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 441.0846
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0006-0010900000-d409ed603e168c2615bc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  166.9979 10 10
  169.0142 109 109
  271.0614 34 34
  289.0721 170 170
  290.0749 30 30
  301.0358 25 25
  313.0358 12 12
  439.0675 43 43
  440.0705 18 18
  441.0846 999 999
  442.0881 269 269
  443.0895 18 18
//