ACCESSION: MSBNK-BGC_Munich-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$NAME: 3-O-Galloyl-(-)-epigallocatechin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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
//