ACCESSION: MSBNK-BS-BS003950
RECORD_TITLE: Epigallocatechin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 305.0683
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-002r-0910000000-8dfe0ba4e2ec1225213f
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  109.0291 321 321
  110.0344 34 34
  111.0451 43 43
  112.0484 12 12
  119.0510 20 20
  121.0292 105 105
  122.0356 15 15
  123.0091 128 128
  123.0447 21 21
  124.0165 122 122
  125.0244 999 999
  126.0290 108 108
  131.0488 10 10
  133.0288 21 21
  133.0667 21 21
  135.0453 44 44
  137.0245 878 878
  137.0620 11 11
  138.0296 195 195
  139.0396 271 271
  140.0442 41 41
  143.0503 11 11
  145.0301 22 22
  145.0662 14 14
  147.0446 49 49
  149.0242 74 74
  149.0592 34 34
  150.0301 31 31
  151.0392 81 81
  152.0443 13 13
  153.0183 28 28
  159.0448 31 31
  160.0547 15 15
  161.0227 50 50
  161.0591 20 20
  162.0315 21 21
  163.0400 28 28
  164.0110 93 93
  164.0471 23 23
  165.0187 269 269
  165.0564 14 14
  166.0256 65 65
  167.0350 259 259
  168.0391 41 41
  171.0449 25 25
  173.0244 20 20
  173.0594 21 21
  174.0323 26 26
  175.0398 74 74
  176.0460 38 38
  177.0199 68 68
  177.0542 55 55
  178.0283 37 37
  178.0608 19 19
  179.0351 85 85
  180.0414 16 16
  181.0501 13 13
  185.0567 13 13
  186.0647 10 10
  187.0388 29 29
  188.0467 26 26
  189.0560 30 30
  190.0249 16 16
  190.0594 22 22
  191.0352 48 48
  191.0683 23 23
  192.0426 15 15
  193.0499 41 41
  198.0313 13 13
  199.0390 26 26
  200.0445 12 12
  201.0218 11 11
  201.0539 30 30
  203.0338 43 43
  204.0419 36 36
  205.0476 19 19
  207.0649 16 16
  211.0372 11 11
  212.0448 14 14
  213.0544 18 18
  215.0327 23 23
  215.0688 10 10
  216.0417 18 18
  217.0483 40 40
  218.0561 37 37
  219.0302 10 10
  219.0654 126 126
  220.0710 46 46
  221.0453 40 40
  222.0473 15 15
  227.0337 10 10
  228.0415 14 14
  229.0494 43 43
  230.0559 20 20
  232.0343 11 11
  233.0453 17 17
  234.0481 12 12
  235.0606 24 24
  237.0771 44 44
  238.0829 17 17
  239.0370 13 13
  241.0495 15 15
  242.0229 15 15
  243.0286 31 31
  243.0656 11 11
  246.0522 10 10
  257.0466 38 38
  258.0517 17 17
  259.0229 10 10
  261.0771 10 10
  274.0491 16 16
  275.0528 24 24
  285.0389 18 18
//