MassBank Record: BS003891



 Catechin gallate; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003891
RECORD_TITLE: Catechin gallate; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$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$FOCUSED_ION: PRECURSOR_M/Z 441.0824 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014r-0960000000-25a100df8f984afcaad7 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 109.0290 25 25 123.0085 39 39 123.0448 16 16 124.0168 29 29 125.0247 380 380 126.0283 24 24 137.0249 51 51 145.0292 19 19 149.0249 17 17 151.0401 36 36 161.0251 10 10 161.0603 11 11 165.0193 26 26 166.9990 18 18 168.0063 31 31 169.0146 999 999 170.0177 66 66 179.0348 35 35 193.0140 57 57 203.0716 36 36 205.0144 11 11 205.0505 27 27 221.0796 14 14 227.0720 25 25 231.0289 9 9 245.0457 18 18 245.0818 255 255 246.0868 42 42 247.0603 11 11 253.0507 16 16 257.0449 11 11 259.0605 35 35 269.0445 16 16 271.0612 55 55 272.0633 14 14 285.0407 15 15 287.0557 20 20 289.0722 627 627 290.0759 113 113 301.0351 39 39 302.0377 11 11 303.0505 25 25 313.0354 14 14 331.0465 20 20 //

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