MassBank Record: BS003901



 Epigallocatechin 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: BS003901
RECORD_TITLE: Epigallocatechin 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$NAME: (-)-Epigallocatechin gallate CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 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$SPLASH: splash10-014i-0911000000-8cd4fb88571a263c38ab PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 123.0100 115 115 124.0147 14 14 125.0256 462 462 126.0297 31 31 137.0256 29 29 138.0309 5 5 139.0054 8 8 139.0411 12 12 161.0249 58 58 162.0286 13 13 165.0192 21 21 166.9992 49 49 167.0376 19 19 168.0038 10 10 168.9737 4 4 169.0158 999 999 170.0189 65 65 171.0182 7 7 177.0202 22 22 178.0260 7 7 179.0374 21 21 193.0140 36 36 194.0181 7 7 199.0399 6 6 201.0578 6 6 205.0166 10 10 217.0547 9 9 219.0667 18 18 220.0719 7 7 221.0456 16 16 227.0356 10 10 228.0408 7 7 229.0197 6 6 232.0357 5 5 235.0646 4 4 241.0529 7 7 243.0340 16 16 243.0701 6 6 244.0392 10 10 245.0090 7 7 245.0447 8 8 246.0533 6 6 255.0265 5 5 257.0485 6 6 259.0227 5 5 260.0302 5 5 261.0779 18 18 262.0826 7 7 269.0458 21 21 270.0207 5 5 270.0533 5 5 271.0268 8 8 272.0291 7 7 273.0377 5 5 275.0594 8 8 285.0435 12 12 286.0462 7 7 287.0184 6 6 287.0587 14 14 288.0596 5 5 289.0404 7 7 299.0239 7 7 305.0695 113 113 306.0746 41 41 307.0771 6 6 311.0192 5 5 313.0354 5 5 316.0324 5 5 317.0317 20 20 318.0350 8 8 319.0482 7 7 329.0291 12 12 330.0444 4 4 331.0482 10 10 332.0543 6 6 //

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