ACCESSION: MSBNK-BS-BS003904
RECORD_TITLE: Gallocatechin; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8506-1505.14
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0009003000-3d7ef0f8ac2fcb86dd95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  259.0617 34 34
  261.0771 24 24
  275.0566 33 33
  285.0407 28 28
  303.0527 354 354
  304.0568 92 92
  305.0684 999 999
  306.0729 258 258
  307.0758 42 42
  607.1123 34 34
  608.1160 20 20
  609.1272 58 58
  610.1317 32 32
  611.1436 283 283
  612.1484 157 157
  613.1513 53 53
  614.1553 14 14
  913.1859 12 12
  914.1882 11 11
  915.1992 12 12
//