ACCESSION: MSBNK-BS-BS003949
RECORD_TITLE: Epigallocatechin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8507-1505.14
AC$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$FOCUSED_ION: PRECURSOR_M/Z 305.0673
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  125.0238 51 51
  137.0238 39 39
  139.0393 12 12
  165.0189 44 44
  166.0231 11 11
  167.0332 11 11
  179.0343 29 29
  217.0486 11 11
  219.0654 22 22
  221.0453 16 16
  231.0650 10 10
  233.0455 13 13
  235.0617 27 27
  241.0495 20 20
  257.0451 20 20
  259.0601 40 40
  260.0649 16 16
  261.0399 13 13
  261.0761 49 49
  262.0804 15 15
  274.0481 16 16
  275.0559 80 80
  276.0605 38 38
  285.0401 60 60
  286.0443 28 28
  303.0512 237 237
  304.0565 127 127
  305.0673 999 999
  306.0721 402 402
  307.0765 38 38
//