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) \n

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$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C22H18O11 CH$EXACT_MASS: 458.0849 CH$SMILES: O=C(O[C@@H]2Cc3c(O[C@@H]2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4 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 863-65-0 CH$LINK: CHEBI 4806 CH$LINK: KEGG C09731 CH$LINK: LIPIDMAPS LMPK12030005 CH$LINK: PUBCHEM CID:65064 CH$LINK: INCHIKEY WMBWREPUVVBILR-WIYYLYMNSA-N CH$LINK: CHEMSPIDER 58575
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 //