ACCESSION: MSBNK-BS-BS003893
RECORD_TITLE: Catechin gallate; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 441.0835
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00kr-0691100000-efd4723359f93df332b6
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  123.0091 14 14
  125.0242 94 94
  137.0243 34 34
  166.9982 35 35
  168.0056 22 22
  169.0148 860 860
  170.0171 57 57
  193.0137 22 22
  245.0455 10 10
  245.0821 60 60
  253.0496 22 22
  259.0619 30 30
  269.0465 12 12
  271.0610 117 117
  272.0657 25 25
  287.0552 35 35
  289.0725 999 999
  290.0760 184 184
  291.0781 13 13
  301.0351 61 61
  302.0403 10 10
  303.0516 46 46
  313.0347 30 30
  315.0492 12 12
  331.0458 72 72
  332.0491 14 14
  397.0938 15 15
  439.0658 11 11
  441.0835 187 187
  442.0860 57 57
//