ACCESSION: MSBNK-BS-BS003897
RECORD_TITLE: Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-00or-0900000000-2209ff009c5d9cffaf40
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  109.0304 10 10
  111.0454 7 7
  123.0100 145 145
  124.0159 31 31
  125.0256 999 999
  126.0289 83 83
  133.0313 7 7
  137.0254 39 39
  138.0303 14 14
  139.0031 9 9
  139.0417 21 21
  149.0271 8 8
  161.0255 75 75
  162.0308 10 10
  164.0112 14 14
  165.0207 41 41
  166.0280 9 9
  166.9990 19 19
  167.0359 33 33
  168.0400 12 12
  169.0156 827 827
  170.0183 50 50
  175.0439 10 10
  177.0200 40 40
  177.0560 16 16
  179.0356 27 27
  193.0163 25 25
  201.0550 13 13
  203.0331 9 9
  217.0511 13 13
  219.0700 30 30
  221.0445 16 16
  225.0574 11 11
  227.0369 17 17
  228.0409 15 15
  229.0202 11 11
  241.0517 9 9
  243.0314 11 11
  243.0625 9 9
  244.0368 11 11
  245.0447 8 8
  257.0444 12 12
  261.0809 13 13
  269.0487 7 7
  271.0258 10 10
  272.0328 10 10
  285.0408 9 9
  287.0598 11 11
  289.0303 9 9
  299.0233 6 6
  305.0697 18 18
  306.0733 8 8
  317.0295 6 6
//