ACCESSION: MSBNK-BS-BS003899
RECORD_TITLE: Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$FOCUSED_ION: PRECURSOR_M/Z 457.083
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0912000000-3adc2bfa8656374fadff
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  123.0097 37 37
  124.0150 5 5
  125.0254 167 167
  126.0285 12 12
  137.0241 8 8
  139.0061 5 5
  161.0261 42 42
  165.0229 5 5
  166.9998 108 108
  168.0042 9 9
  169.0163 999 999
  169.0537 4 4
  170.0198 66 66
  171.0212 3 3
  177.0199 12 12
  193.0167 12 12
  205.0141 4 4
  217.0553 5 5
  219.0688 4 4
  227.0407 3 3
  228.0427 6 6
  229.0140 9 9
  229.0520 3 3
  241.0536 11 11
  243.0318 6 6
  243.0698 5 5
  244.0322 4 4
  245.0410 4 4
  246.0182 3 3
  255.0322 4 4
  256.0411 3 3
  257.0493 4 4
  259.0637 7 7
  261.0434 3 3
  261.0795 6 6
  269.0474 34 34
  270.0536 11 11
  273.0436 8 8
  275.0605 4 4
  285.0427 18 18
  286.0486 5 5
  287.0211 4 4
  287.0583 38 38
  288.0615 16 16
  289.0392 9 9
  303.0588 9 9
  304.0607 4 4
  305.0692 200 200
  306.0739 54 54
  307.0774 5 5
  315.0189 4 4
  316.0259 10 10
  317.0329 36 36
  318.0388 10 10
  319.0472 11 11
  320.0513 6 6
  329.0321 35 35
  329.0650 3 3
  330.0372 13 13
  331.0495 53 53
  332.0570 10 10
  333.0574 4 4
  366.0772 4 4
  393.0595 3 3
  410.0659 6 6
  411.0709 5 5
  426.0641 3 3
  454.0557 9 9
  455.0638 11 11
  456.0666 5 5
  457.0830 37 37
  458.0876 14 14
  647.1744 3 3
  1170.6818 3 3
//