ACCESSION: MSBNK-BS-BS003903
RECORD_TITLE: Gallocatechin; 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$NAME: Gallocatechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₄O₇
CH$EXACT_MASS: 306.0740
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$LINK: CAS 3371-27-5
CH$LINK: COMPTOX DTXSID10432358
CH$LINK: INCHIKEY XMOCLSLCDHWDHP-DOMZBBRYSA-N
CH$LINK: PUBCHEM CID:9882981

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 67.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 305.066
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00n0-0910000000-06ff48cb1edb79736ede
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  109.0295 265 265
  110.0340 28 28
  111.0455 64 64
  112.0490 11 11
  121.0295 61 61
  122.0356 12 12
  123.0092 94 94
  123.0448 16 16
  124.0167 101 101
  125.0249 999 999
  126.0291 96 96
  131.0505 10 10
  133.0292 12 12
  133.0655 14 14
  135.0454 27 27
  137.0248 694 694
  138.0301 135 135
  139.0400 289 289
  140.0445 36 36
  143.0499 11 11
  145.0298 11 11
  145.0657 10 10
  147.0449 29 29
  149.0242 49 49
  149.0605 29 29
  150.0304 21 21
  151.0398 56 56
  153.0188 19 19
  159.0454 25 25
  160.0548 12 12
  161.0239 34 34
  161.0594 12 12
  162.0324 25 25
  163.0414 18 18
  164.0116 97 97
  165.0191 214 214
  165.0534 11 11
  166.0259 51 51
  167.0348 247 247
  168.0388 35 35
  171.0461 11 11
  173.0244 15 15
  173.0602 27 27
  174.0305 16 16
  175.0396 61 61
  175.0724 12 12
  176.0451 38 38
  177.0193 49 49
  177.0556 52 52
  178.0266 28 28
  179.0348 62 62
  181.0519 10 10
  187.0396 20 20
  189.0549 34 34
  191.0339 26 26
  191.0710 23 23
  192.0402 11 11
  193.0505 26 26
  199.0393 16 16
  201.0561 28 28
  203.0346 42 42
  204.0412 30 30
  205.0487 20 20
  207.0648 14 14
  213.0558 13 13
  215.0348 15 15
  215.0705 10 10
  217.0510 31 31
  218.0553 18 18
  219.0660 102 102
  220.0705 24 24
  221.0446 41 41
  227.0367 12 12
  229.0499 24 24
  230.0576 10 10
  231.0641 12 12
  233.0456 11 11
  235.0614 11 11
  237.0778 43 43
  238.0815 10 10
  242.0186 12 12
  243.0285 13 13
  243.0656 16 16
  245.0454 13 13
  257.0442 17 17
  274.0504 18 18
//