ACCESSION: MSBNK-BS-BS003891
RECORD_TITLE: Catechin gallate; 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$NAME: Catechin gallate
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8509-1505.14
AC$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$FOCUSED_ION: PRECURSOR_M/Z 441.0824
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014r-0960000000-25a100df8f984afcaad7
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  109.0290 25 25
  123.0085 39 39
  123.0448 16 16
  124.0168 29 29
  125.0247 380 380
  126.0283 24 24
  137.0249 51 51
  145.0292 19 19
  149.0249 17 17
  151.0401 36 36
  161.0251 10 10
  161.0603 11 11
  165.0193 26 26
  166.9990 18 18
  168.0063 31 31
  169.0146 999 999
  170.0177 66 66
  179.0348 35 35
  193.0140 57 57
  203.0716 36 36
  205.0144 11 11
  205.0505 27 27
  221.0796 14 14
  227.0720 25 25
  231.0289 9 9
  245.0457 18 18
  245.0818 255 255
  246.0868 42 42
  247.0603 11 11
  253.0507 16 16
  257.0449 11 11
  259.0605 35 35
  269.0445 16 16
  271.0612 55 55
  272.0633 14 14
  285.0407 15 15
  287.0557 20 20
  289.0722 627 627
  290.0759 113 113
  301.0351 39 39
  302.0377 11 11
  303.0505 25 25
  313.0354 14 14
  331.0465 20 20
//