MassBank Record: RP017902



 (-)-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: RP017902
RECORD_TITLE: (-)-Epigallocatechin gallate; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.748 min AC$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$SPLASH: splash10-000i-0961000000-ba6251097a9cd87ac10b PK$NUM_PEAK: 193 PK$PEAK: m/z int. rel.int. 58.0047 58 2 64.039 54 1 72.0411 36 1 73.0154 38 1 76.0758 42 1 79.0171 44 1 83.0607 40 1 84.1149 66 2 89.0445 100 3 90.0417 54 1 94.066 52 1 95.0498 36 1 96.0994 36 1 97.0082 36 1 97.0168 60 2 98.0313 40 1 99.1021 56 1 102.0786 44 1 103.998 48 1 106.0056 70 2 106.0835 50 1 107.9954 88 3 110.0567 36 1 115.1475 36 1 116.0111 58 2 116.0255 36 1 117.04 42 1 118.0262 40 1 120.0995 56 1 121.9988 50 1 122.1151 38 1 124.058 36 1 125.9675 70 2 127.0479 50 1 130.0136 38 1 130.0299 64 2 133.0642 44 1 133.1065 64 2 135.1139 62 2 136.0002 42 1 136.0874 42 1 136.9958 36 1 137.9921 46 1 139.0387 28574 999 140.042 2580 90 140.9975 78 2 141.0431 142 4 141.0769 66 2 142.0251 38 1 142.052 94 3 142.0747 38 1 143.1308 36 1 147.9955 36 1 148.1341 62 2 148.9732 88 3 149.0229 50 1 150.139 78 2 151.0384 5794 202 152.0421 628 21 153.0178 3372 117 155.046 58 2 155.0764 72 2 159.0651 54 1 160.0442 46 1 163.0389 972 33 164.0437 168 5 167.035 46 1 172.011 40 1 173.0146 36 1 173.0376 36 1 173.0561 50 1 173.1169 50 1 175.0391 36 1 175.9961 42 1 177.0518 52 1 177.9785 40 1 177.9927 46 1 178.028 40 1 179.0341 168 5 181.0494 2260 79 182.0526 382 13 182.1083 62 2 183.0562 60 2 183.0899 40 1 183.1063 40 1 185.075 52 1 189.0234 50 1 189.0616 38 1 189.9823 62 2 190.0111 82 2 192.0041 62 2 192.1089 68 2 193.0049 60 2 194.1401 66 2 196.1347 88 3 197.0953 54 1 200.977 48 1 200.9886 66 2 201.1039 42 1 203.0848 50 1 205.0502 522 18 205.9846 38 1 207.1215 38 1 208.0336 50 1 210.1122 48 1 211.9527 110 3 213.041 76 2 213.0556 92 3 216.0166 114 3 219.1052 96 3 221.1335 48 1 221.9944 42 1 224.0455 38 1 225.0113 70 2 225.0238 56 1 228.0374 38 1 229.0484 100 3 229.0874 40 1 230.1251 42 1 231.0641 74 2 232.0354 50 1 232.9887 64 2 236.0987 40 1 237.0577 92 3 238.0011 46 1 240.0584 64 2 244.9653 62 2 245.0464 52 1 245.1192 36 1 247.0616 82 2 248.1264 46 1 249.9769 42 1 253.0474 94 3 253.9975 60 2 254.106 42 1 256.9861 38 1 257.0506 38 1 258.1297 36 1 259.0608 208 7 260.026 86 3 260.0616 50 1 261.0126 38 1 261.0426 46 1 261.0928 46 1 262.0038 58 2 262.0441 44 1 264.0624 36 1 265.0072 36 1 269.0446 56 1 271.0604 248 8 272.0664 36 1 275.0582 44 1 276.9717 36 1 277.0732 74 2 277.1209 72 2 279.1144 46 1 279.9686 36 1 280.9755 38 1 283.9538 50 1 284.1199 38 1 285.1265 66 2 287.0543 990 34 288.0649 200 6 289.0709 23476 820 290.074 4036 141 291.0498 218 7 291.0777 396 13 291.1501 42 1 291.9799 44 1 292.0575 114 3 293.065 132 4 293.0847 70 2 294.0034 46 1 298.9757 98 3 303.0174 46 1 305.0655 4000 139 306.0684 538 18 307.0816 2564 89 307.101 292 10 308.0833 360 12 309.0082 56 1 309.085 80 2 311.0121 50 1 321.0607 250 8 322.0553 66 2 333.0597 356 12 334.0645 70 2 370.0806 52 1 393.0691 70 2 432.9867 72 2 457.0883 36 1 459.0926 366 12 484.9508 36 1 //