MassBank Record: BS003895



 Catechin gallate; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003895
RECORD_TITLE: Catechin gallate; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.08.19)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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$LINK: INCHIKEY LSHVYAFMTMFKBA-CTNGQTDRSA-N CH$LINK: CAS 130405-40-2 CH$LINK: COMPTOX DTXSID70156528
AC$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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)