MassBank Record: BS003897



 Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003897
RECORD_TITLE: Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE:40 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$NAME: (-)-Epigallocatechin gallate CH$NAME: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CH$NAME: 3-O-Galloyl-(-)-epigallocatechin CH$NAME: Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester CH$NAME: (-)-Epigallocatechin 3-gallate CH$NAME: Epigallocatechin-3-monogallate CH$NAME: (-)-Epigallocatechin 3-O-gallate CH$NAME: (-)-Epigallocatechol gallate CH$NAME: Gallic acid, 3-ester with epigallocatechol, (-)- CH$NAME: L-Epigallocatechin gallate CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C22H18O11 CH$EXACT_MASS: 458.08491 CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O CH$IUPAC: InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 CH$LINK: CAS 989-51-5 CH$LINK: CHEBI 4806 CH$LINK: CHEMSPIDER 58575 CH$LINK: COMPTOX DTXSID1029889 CH$LINK: INCHIKEY WMBWREPUVVBILR-WIYYLYMNSA-N CH$LINK: KEGG C09731 CH$LINK: LIPIDMAPS LMPK12030005 CH$LINK: NIKKAJI J134.058A CH$LINK: PUBCHEM CID:65064
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8514-1505.15 AC$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$CHROMATOGRAPHY: RETENTION_TIME 173.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 457.08 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00or-0900000000-2209ff009c5d9cffaf40 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 109.0304 10 10 111.0454 7 7 123.0100 145 145 124.0159 31 31 125.0256 999 999 126.0289 83 83 133.0313 7 7 137.0254 39 39 138.0303 14 14 139.0031 9 9 139.0417 21 21 149.0271 8 8 161.0255 75 75 162.0308 10 10 164.0112 14 14 165.0207 41 41 166.0280 9 9 166.9990 19 19 167.0359 33 33 168.0400 12 12 169.0156 827 827 170.0183 50 50 175.0439 10 10 177.0200 40 40 177.0560 16 16 179.0356 27 27 193.0163 25 25 201.0550 13 13 203.0331 9 9 217.0511 13 13 219.0700 30 30 221.0445 16 16 225.0574 11 11 227.0369 17 17 228.0409 15 15 229.0202 11 11 241.0517 9 9 243.0314 11 11 243.0625 9 9 244.0368 11 11 245.0447 8 8 257.0444 12 12 261.0809 13 13 269.0487 7 7 271.0258 10 10 272.0328 10 10 285.0408 9 9 287.0598 11 11 289.0303 9 9 299.0233 6 6 305.0697 18 18 306.0733 8 8 317.0295 6 6 //

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