ACCESSION: MSBNK-BS-BS003901
RECORD_TITLE: Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
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$SPLASH: splash10-014i-0911000000-8cd4fb88571a263c38ab
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  123.0100 115 115
  124.0147 14 14
  125.0256 462 462
  126.0297 31 31
  137.0256 29 29
  138.0309 5 5
  139.0054 8 8
  139.0411 12 12
  161.0249 58 58
  162.0286 13 13
  165.0192 21 21
  166.9992 49 49
  167.0376 19 19
  168.0038 10 10
  168.9737 4 4
  169.0158 999 999
  170.0189 65 65
  171.0182 7 7
  177.0202 22 22
  178.0260 7 7
  179.0374 21 21
  193.0140 36 36
  194.0181 7 7
  199.0399 6 6
  201.0578 6 6
  205.0166 10 10
  217.0547 9 9
  219.0667 18 18
  220.0719 7 7
  221.0456 16 16
  227.0356 10 10
  228.0408 7 7
  229.0197 6 6
  232.0357 5 5
  235.0646 4 4
  241.0529 7 7
  243.0340 16 16
  243.0701 6 6
  244.0392 10 10
  245.0090 7 7
  245.0447 8 8
  246.0533 6 6
  255.0265 5 5
  257.0485 6 6
  259.0227 5 5
  260.0302 5 5
  261.0779 18 18
  262.0826 7 7
  269.0458 21 21
  270.0207 5 5
  270.0533 5 5
  271.0268 8 8
  272.0291 7 7
  273.0377 5 5
  275.0594 8 8
  285.0435 12 12
  286.0462 7 7
  287.0184 6 6
  287.0587 14 14
  288.0596 5 5
  289.0404 7 7
  299.0239 7 7
  305.0695 113 113
  306.0746 41 41
  307.0771 6 6
  311.0192 5 5
  313.0354 5 5
  316.0324 5 5
  317.0317 20 20
  318.0350 8 8
  319.0482 7 7
  329.0291 12 12
  330.0444 4 4
  331.0482 10 10
  332.0543 6 6
//