ACCESSION: MSBNK-BS-BS003895
RECORD_TITLE: Catechin gallate; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
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$FOCUSED_ION: PRECURSOR_M/Z 441.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00or-0920000000-1c97743a98715d6b2789
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  107.0143 12 12
  108.0220 12 12
  109.0290 95 95
  110.0327 11 11
  121.0292 24 24
  123.0088 70 70
  123.0449 82 82
  124.0161 76 76
  125.0247 999 999
  126.0278 65 65
  135.0451 20 20
  137.0242 102 102
  138.0295 13 13
  139.0036 13 13
  139.0401 18 18
  140.0105 13 13
  145.0289 40 40
  149.0239 57 57
  150.0305 16 16
  151.0399 92 92
  152.0431 13 13
  159.0446 19 19
  160.0520 10 10
  161.0232 25 25
  161.0604 36 36
  162.0309 12 12
  164.0116 22 22
  165.0188 39 39
  166.0251 12 12
  167.0356 15 15
  168.0062 11 11
  169.0143 764 764
  170.0177 63 63
  175.0400 14 14
  175.0748 10 10
  179.0354 42 42
  185.0601 15 15
  187.0397 36 36
  188.0469 25 25
  193.0140 74 74
  201.0534 10 10
  202.0621 25 25
  203.0712 89 89
  204.0752 13 13
  205.0137 11 11
  205.0499 51 51
  221.0819 59 59
  227.0706 37 37
  229.0517 11 11
  230.0587 15 15
  231.0299 16 16
  241.0494 12 12
  245.0460 16 16
  245.0818 166 166
  246.0835 35 35
  247.0603 22 22
  253.0504 15 15
  255.0298 16 16
  256.0376 10 10
  257.0479 11 11
  259.0622 20 20
  269.0462 13 13
  271.0615 24 24
  289.0713 119 119
  290.0763 26 26
  301.0333 13 13
//