MassBank Record: BS003893



 Catechin gallate; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003893
RECORD_TITLE: Catechin gallate; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2014.08.19)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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$LINK: INCHIKEY LSHVYAFMTMFKBA-CTNGQTDRSA-N CH$LINK: CAS 130405-40-2 CH$LINK: COMPTOX DTXSID70156528
AC$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 //

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