MassBank Record: RP017903



 (-)-Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017903
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$SPLASH: splash10-000i-0900000000-f530308e1886aadf2a80 PK$NUM_PEAK: 134 PK$PEAK: m/z int. rel.int. 53.0388 44 1 55.054 38 1 59.086 62 2 67.0546 108 3 68.9967 482 16 71.0702 142 4 79.0021 56 1 79.0173 140 4 79.998 38 1 80.0099 44 1 85.9872 46 1 93.0337 186 6 93.9889 70 2 95.0495 130 4 96.9914 40 1 98.0116 36 1 98.0733 40 1 99.1035 38 1 100.0393 54 1 101.0234 52 1 102.0795 50 1 107.0724 38 1 108.0425 38 1 110.0312 38 1 110.0783 50 1 111.0077 174 5 111.0433 442 15 112.0472 114 3 113.0954 40 1 121.0281 168 5 121.0385 70 2 123.0429 372 12 124.9987 40 1 125.0265 56 1 127.0414 96 3 128.0439 84 2 133.0278 56 1 135.0407 92 3 137.0674 64 2 139.0387 29148 999 140.0423 2564 87 141.0338 38 1 141.0448 358 12 141.0691 76 2 142.0485 40 1 143.036 60 2 143.1131 36 1 144.9629 36 1 145.0713 40 1 146.9795 110 3 151.0395 2212 75 152.0419 246 8 153.0179 4822 165 153.9912 58 1 154.0209 266 9 154.0764 40 1 156.0487 42 1 159.0403 80 2 160.0183 40 1 161.0607 54 1 162.0678 84 2 163.0389 2708 92 164.0434 246 8 165.0419 56 1 167.03 58 1 169.0466 86 2 169.0657 40 1 170.1058 48 1 173.1291 38 1 176.0016 62 2 176.9755 56 1 177.0176 42 1 179.0341 614 21 179.0696 238 8 180.0377 58 1 181.0483 1084 37 182.0525 74 2 183.0457 56 1 185.0581 106 3 186.0398 44 1 187.0363 42 1 187.0747 68 2 188.045 106 3 190.1295 60 2 191.07 48 1 192.0178 36 1 195.0675 92 3 199.0373 100 3 201.0549 136 4 202.9994 50 1 203.0352 54 1 203.0447 72 2 204.9617 36 1 205.0494 670 22 205.0753 50 1 207.0265 50 1 213.0535 90 3 215.0683 76 2 221.0389 70 2 221.0475 90 3 223.0441 38 1 223.0593 164 5 227.0316 60 2 229.0486 56 1 231.033 68 2 231.0648 44 1 236.9514 42 1 238.9966 50 1 241.0484 252 8 243.0624 74 2 244.9831 46 1 245.0383 50 1 247.0618 158 5 248.0572 66 2 249.006 36 1 257.0454 110 3 258.0512 84 2 259.0607 112 3 259.1025 102 3 265.0723 36 1 269.036 48 1 271.0599 94 3 271.1194 74 2 272.0652 50 1 273.0486 48 1 276.9889 66 2 287.0543 330 11 288.058 70 2 289.0701 774 26 290.0733 100 3 305.0672 366 12 306.063 56 1 331.0558 40 1 337.9659 38 1 //