MassBank Record: BS003899



 Epigallocatechin 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: BS003899
RECORD_TITLE: Epigallocatechin 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$NAME: (-)-Epigallocatechin gallate CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8514-1505.15 AC$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 457.083 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0912000000-3adc2bfa8656374fadff PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 123.0097 37 37 124.0150 5 5 125.0254 167 167 126.0285 12 12 137.0241 8 8 139.0061 5 5 161.0261 42 42 165.0229 5 5 166.9998 108 108 168.0042 9 9 169.0163 999 999 169.0537 4 4 170.0198 66 66 171.0212 3 3 177.0199 12 12 193.0167 12 12 205.0141 4 4 217.0553 5 5 219.0688 4 4 227.0407 3 3 228.0427 6 6 229.0140 9 9 229.0520 3 3 241.0536 11 11 243.0318 6 6 243.0698 5 5 244.0322 4 4 245.0410 4 4 246.0182 3 3 255.0322 4 4 256.0411 3 3 257.0493 4 4 259.0637 7 7 261.0434 3 3 261.0795 6 6 269.0474 34 34 270.0536 11 11 273.0436 8 8 275.0605 4 4 285.0427 18 18 286.0486 5 5 287.0211 4 4 287.0583 38 38 288.0615 16 16 289.0392 9 9 303.0588 9 9 304.0607 4 4 305.0692 200 200 306.0739 54 54 307.0774 5 5 315.0189 4 4 316.0259 10 10 317.0329 36 36 318.0388 10 10 319.0472 11 11 320.0513 6 6 329.0321 35 35 329.0650 3 3 330.0372 13 13 331.0495 53 53 332.0570 10 10 333.0574 4 4 366.0772 4 4 393.0595 3 3 410.0659 6 6 411.0709 5 5 426.0641 3 3 454.0557 9 9 455.0638 11 11 456.0666 5 5 457.0830 37 37 458.0876 14 14 647.1744 3 3 1170.6818 3 3 //

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