ACCESSION: MSBNK-BGC_Munich-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$NAME: 3-O-Galloyl-(-)-epigallocatechin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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
//