ACCESSION: MSBNK-BS-BS003900
RECORD_TITLE: Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE:50 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$NAME: (-)-Epigallocatechin gallate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
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$SPLASH: splash10-004i-0900000000-421d0afdbaa8c277f57a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  107.0141 13 13
  109.0308 21 21
  121.0296 15 15
  123.0098 82 82
  124.0170 45 45
  125.0256 999 999
  126.0288 78 78
  133.0294 8 8
  137.0239 52 52
  138.0319 19 19
  139.0418 30 30
  149.0258 11 11
  151.0399 7 7
  160.0517 8 8
  161.0246 47 47
  162.0327 18 18
  164.0146 10 10
  165.0189 27 27
  166.0258 17 17
  167.0354 36 36
  169.0154 329 329
  170.0190 18 18
  171.0428 6 6
  175.0419 7 7
  177.0216 25 25
  177.0575 11 11
  178.0262 7 7
  186.0302 7 7
  193.0144 30 30
  199.0426 9 9
  201.0555 10 10
  203.0402 8 8
  204.0408 11 11
  215.0350 9 9
  217.0523 8 8
  219.0655 18 18
  227.0343 12 12
  243.0311 14 14
  255.0310 7 7
  257.0491 8 8
  271.0274 6 6
//