MassBank Record: BS003951



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

ACCESSION: BS003951
RECORD_TITLE: Epigallocatechin; 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$NAME: Epigallocatechin CH$NAME: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CH$NAME: (-)-epigallocatechin CH$NAME: (-)-Epigallo catechin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H14O7 CH$EXACT_MASS: 306.07395 CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O CH$IUPAC: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 CH$LINK: CAS 970-74-1 CH$LINK: CHEBI 42255 CH$LINK: CHEMSPIDER 65231 CH$LINK: COMPTOX DTXSID40891550 CH$LINK: INCHIKEY XMOCLSLCDHWDHP-IUODEOHRSA-N CH$LINK: KEGG C12136 CH$LINK: LIPIDMAPS LMPK12020004 CH$LINK: PUBCHEM CID:72277
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8501-1505.14 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 103.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0pb9-0019003000-c4d2b02a82d1cf14714e PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 235.0608 12 12 259.0612 51 51 260.0663 20 20 261.0401 12 12 261.0762 32 32 262.0819 10 10 275.0562 58 58 276.0612 21 21 277.0690 10 10 285.0406 50 50 286.0452 15 15 303.0522 562 562 304.0571 203 203 305.0676 999 999 306.0730 355 355 307.0769 66 66 308.0788 11 11 321.0607 14 14 556.0021 19 19 607.1103 45 45 608.1159 33 33 609.1256 71 71 610.1313 54 54 611.1420 250 250 612.1478 181 181 613.1524 74 74 614.1550 22 22 625.1185 13 13 626.1243 10 10 631.1062 11 11 913.1815 17 17 914.1884 16 16 915.1966 13 13 //

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