ACCESSION: MSBNK-BS-BS003952
RECORD_TITLE: Epigallocatechin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Epigallocatechin
CH$NAME: (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CH$NAME: (-)-epigallocatechin
CH$NAME: (-)-Epigallo catechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₄O₇
CH$EXACT_MASS: 306.07395
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
CH$IUPAC: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
CH$LINK: CAS 970-74-1
CH$LINK: CHEBI 42255
CH$LINK: CHEMSPIDER 65231
CH$LINK: COMPTOX DTXSID40891550
CH$LINK: INCHIKEY XMOCLSLCDHWDHP-IUODEOHRSA-N
CH$LINK: KEGG C12136
CH$LINK: LIPIDMAPS LMPK12020004
CH$LINK: PUBCHEM CID:72277

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8507-1505.14
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 103.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 305.0666
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00p0-0951000000-95142c4b42b35c4bdac9
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  109.0295 104 104
  110.0351 25 25
  111.0455 37 37
  121.0285 37 37
  123.0080 51 51
  123.0460 13 13
  124.0160 40 40
  125.0246 999 999
  126.0299 140 140
  133.0273 10 10
  135.0442 19 19
  137.0246 692 692
  138.0303 138 138
  139.0398 270 270
  140.0446 33 33
  149.0236 55 55
  149.0589 11 11
  150.0320 36 36
  151.0396 69 69
  152.0452 16 16
  153.0177 18 18
  159.0441 24 24
  161.0239 32 32
  161.0594 11 11
  162.0320 12 12
  163.0400 14 14
  164.0109 65 65
  165.0191 488 488
  166.0246 108 108
  167.0349 304 304
  168.0392 41 41
  171.0438 13 13
  173.0243 10 10
  173.0588 21 21
  174.0307 15 15
  175.0389 48 48
  176.0444 23 23
  177.0188 121 121
  177.0556 55 55
  178.0254 45 45
  179.0344 270 270
  180.0401 63 63
  181.0499 18 18
  185.0596 13 13
  187.0395 13 13
  188.0447 15 15
  189.0541 45 45
  190.0607 11 11
  191.0351 64 64
  191.0704 35 35
  192.0419 10 10
  192.0760 11 11
  193.0500 40 40
  199.0392 29 29
  201.0565 22 22
  203.0332 56 56
  203.0687 13 13
  204.0416 48 48
  205.0490 17 17
  207.0661 55 55
  208.0719 19 19
  213.0556 29 29
  214.0619 11 11
  215.0345 32 32
  215.0695 21 21
  216.0432 16 16
  217.0506 85 85
  218.0564 50 50
  219.0298 14 14
  219.0656 284 284
  220.0705 95 95
  221.0450 184 184
  222.0495 51 51
  227.0344 13 13
  228.0410 13 13
  229.0487 32 32
  230.0571 23 23
  231.0662 60 60
  232.0727 25 25
  233.0440 67 67
  233.0795 26 26
  234.0528 23 23
  234.0893 11 11
  235.0608 82 82
  236.0644 28 28
  237.0758 87 87
  238.0826 25 25
  239.0320 19 19
  241.0501 60 60
  242.0205 13 13
  242.0564 30 30
  243.0285 47 47
  243.0650 56 56
  244.0339 16 16
  244.0704 19 19
  245.0090 10 10
  245.0440 23 23
  246.0500 16 16
  247.0259 13 13
  256.0374 14 14
  257.0456 102 102
  258.0507 47 47
  259.0237 22 22
  259.0607 40 40
  260.0301 16 16
  260.0659 13 13
  261.0417 21 21
  261.0769 148 148
  262.0819 61 61
  263.0567 27 27
  264.0577 10 10
  267.0296 15 15
  269.0428 13 13
  274.0481 104 104
  275.0551 111 111
  276.0611 53 53
  277.0674 12 12
  285.0399 82 82
  286.0469 43 43
  287.0549 29 29
  288.0573 12 12
  303.0508 47 47
  304.0555 32 32
  305.0666 409 409
  306.0714 179 179
  307.0743 25 25
//