ACCESSION: MSBNK-BS-BS003898
RECORD_TITLE: Epigallocatechin gallate; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8522-1505.16
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0aor-0000900008-24e0bb519bd4a4f909f0
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  169.0157 66 66
  381.0652 22 22
  382.0685 10 10
  397.0597 34 34
  398.0649 15 15
  423.0383 17 17
  425.0563 20 20
  427.0699 26 26
  428.0781 11 11
  453.0518 166 166
  454.0562 69 69
  455.0673 228 228
  456.0710 101 101
  457.0839 999 999
  458.0885 429 429
  459.0918 106 106
  460.0934 21 21
  469.0465 43 43
  470.0501 21 21
  471.0625 49 49
  472.0671 24 24
  473.0768 40 40
  474.0825 17 17
  477.0500 14 14
  479.0655 50 50
  480.0699 23 23
  487.0556 29 29
  488.0623 15 15
  491.0899 10 10
  541.0373 10 10
  554.9956 11 11
  556.0021 28 28
  557.0086 19 19
  575.0212 15 15
  909.1226 19 19
  910.1301 20 20
  911.1432 92 92
  912.1451 79 79
  913.1581 191 191
  914.1622 163 163
  915.1731 453 453
  916.1786 362 362
  917.1821 183 183
  918.1833 65 65
  919.1863 17 17
  927.1368 36 36
  928.1423 32 32
  929.1511 90 90
  930.1573 77 77
  931.1651 70 70
  932.1670 39 39
  933.1672 20 20
  935.1396 14 14
  937.1568 13 13
  938.1593 10 10
  943.1307 10 10
  944.1345 10 10
  945.1483 24 24
  946.1510 24 24
  947.1574 32 32
  948.1652 20 20
  949.1778 48 48
  950.1809 37 37
  951.1830 19 19
  963.1608 13 13
  964.1608 10 10
  968.0849 15 15
  969.0885 10 10
//