MassBank Record: RP017912



 (-)-Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017912
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
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 NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.833 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 457.0733 MS$FOCUSED_ION: PRECURSOR_M/Z 457.0776 MS$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$SPLASH: splash10-014i-0901000000-51f7b37fc07a1fb0e7b9 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 161.027 76 14 167.0005 100 19 169.0147 5242 999 170.0182 124 23 171.0189 28 5 179.0439 30 5 193.0151 40 7 194.024 42 8 204.0409 38 7 269.0481 66 12 285.0422 44 8 287.0563 122 23 288.0597 28 5 305.0668 406 77 306.0715 52 9 317.0344 36 6 318.0324 44 8 319.045 68 12 331.0459 236 44 332.045 38 7 //

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