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MassBank Record: RP017901

(-)-Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: RP017901
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 179

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$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$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$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.748 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 459.092
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0922
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0a4r-0271900000-817c3a5d6a9acabe75e8
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  88.1254 90 1
  91.1327 132 1
  109.123 108 1
  116.0499 126 1
  124.9954 110 1
  133.1232 116 1
  135.1141 158 1
  139.0386 11560 131
  140.0427 754 8
  141.0447 140 1
  151.0386 6762 76
  152.0416 582 6
  153.0183 480 5
  153.0418 94 1
  154.0734 94 1
  157.0709 182 2
  163.0397 260 2
  167.0789 94 1
  176.0592 94 1
  177.0463 120 1
  181.0505 198 2
  187.0966 98 1
  190.0738 122 1
  204.9972 164 1
  205.0478 104 1
  206.1278 140 1
  208.0645 98 1
  215.0701 162 1
  223.0488 102 1
  224.1273 94 1
  230.1183 148 1
  238.059 114 1
  248.095 150 1
  249.0698 96 1
  252.9987 98 1
  261.1528 110 1
  271.0609 220 2
  272.0983 134 1
  287.0553 1416 16
  288.06 194 2
  289.0704 65266 740
  290.0741 9162 104
  291.0164 94 1
  291.0503 276 3
  291.0756 1000 11
  292.0773 108 1
  305.0655 5866 66
  306.0696 1092 12
  307.0814 1370 15
  308.0838 276 3
  312.1279 96 1
  332.0082 90 1
  333.0606 2780 31
  334.064 430 4
  354.0232 116 1
  360.9996 110 1
  394.0576 102 1
  400.0602 102 1
  421.0373 104 1
  439.0706 118 1
  441.0867 158 1
  455.0686 116 1
  457.0765 860 9
  457.0999 112 1
  458.0341 118 1
  458.0822 234 2
  459.0925 88008 999
  461.0982 3508 39
  462.0304 94 1
//

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