ACCESSION: MSBNK-BS-BS003892
RECORD_TITLE: Catechin gallate; 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$NAME: Catechin gallate
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₂H₁₈O₁₀
CH$EXACT_MASS: 442.0900
CH$SMILES: C1([C@]([H])([C@@]([H])(OC2=C(C(=C(C(=C21)O[H])[H])O[H])[H])C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])OC(=O)C4=C(C(=C(C(=C4[H])O[H])O[H])O[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
CH$LINK: CAS 130405-40-2
CH$LINK: COMPTOX DTXSID70156528
CH$LINK: INCHIKEY LSHVYAFMTMFKBA-CTNGQTDRSA-N
CH$LINK: PUBCHEM CID:6419835

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 283.8 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000x-0000900060-4a06ca59e1125897d6ff
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  289.0712 13 13
  411.0722 18 18
  429.0840 13 13
  437.0512 17 17
  439.0676 72 72
  440.0713 22 22
  441.0846 999 999
  442.0882 262 262
  443.0900 53 53
  455.0629 12 12
  463.0651 38 38
  464.0691 11 11
  540.0015 13 13
  556.0021 15 15
  879.1420 46 46
  880.1469 28 28
  881.1591 81 81
  882.1633 46 46
  883.1765 454 454
  884.1801 256 256
  885.1823 87 87
  886.1846 24 24
  895.1364 11 11
  897.1532 26 26
  898.1572 14 14
  905.1548 11 11
  936.0833 11 11
  1325.2646 12 12
  1326.2708 10 10
//