MassBank Record: BS003898



 Epigallocatechin gallate; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003898
RECORD_TITLE: Epigallocatechin gallate; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8522-1505.16 AC$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$CHROMATOGRAPHY: RETENTION_TIME 173.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0aor-0000900008-24e0bb519bd4a4f909f0 PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 169.0157 66 66 381.0652 22 22 382.0685 10 10 397.0597 34 34 398.0649 15 15 423.0383 17 17 425.0563 20 20 427.0699 26 26 428.0781 11 11 453.0518 166 166 454.0562 69 69 455.0673 228 228 456.0710 101 101 457.0839 999 999 458.0885 429 429 459.0918 106 106 460.0934 21 21 469.0465 43 43 470.0501 21 21 471.0625 49 49 472.0671 24 24 473.0768 40 40 474.0825 17 17 477.0500 14 14 479.0655 50 50 480.0699 23 23 487.0556 29 29 488.0623 15 15 491.0899 10 10 541.0373 10 10 554.9956 11 11 556.0021 28 28 557.0086 19 19 575.0212 15 15 909.1226 19 19 910.1301 20 20 911.1432 92 92 912.1451 79 79 913.1581 191 191 914.1622 163 163 915.1731 453 453 916.1786 362 362 917.1821 183 183 918.1833 65 65 919.1863 17 17 927.1368 36 36 928.1423 32 32 929.1511 90 90 930.1573 77 77 931.1651 70 70 932.1670 39 39 933.1672 20 20 935.1396 14 14 937.1568 13 13 938.1593 10 10 943.1307 10 10 944.1345 10 10 945.1483 24 24 946.1510 24 24 947.1574 32 32 948.1652 20 20 949.1778 48 48 950.1809 37 37 951.1830 19 19 963.1608 13 13 964.1608 10 10 968.0849 15 15 969.0885 10 10 //

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