MassBank Record: BS003016



 Catechin; LC-ESI-QTOF; MS2; CE:26 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003016
RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:26 eV; [M-H]-
DATE: 2017.12.01 (2013.07.01)
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$NAME: Catechin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.0790 CH$SMILES: C1(C(C(OC2=C(C(=C(C(=C21)O[H])[H])O[H])[H])(C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])[H])(O[H])[H])([H])[H] CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N CH$LINK: CAS 154-23-4 CH$LINK: COMPTOX DTXSID3022322
AC$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 26 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0044 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 122.43 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0712 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-05fr-0920000000-e829a07f24435afac743 PK$NUM_PEAK: 92 PK$PEAK: m/z int. rel.int. 108.0197 80 80 109.0288 999 999 110.0372 74 74 111.0044 33 33 119.0469 33 33 121.0284 274 274 122.0362 247 247 123.0120 27 27 123.0452 739 739 124.0143 23 23 124.0496 69 69 125.0243 696 696 126.0231 21 21 129.0360 18 18 130.0444 26 26 133.0310 56 56 134.0428 20 20 135.0442 113 113 136.4176 22 22 137.0236 577 577 138.0302 47 47 139.0404 48 48 140.0430 21 21 143.0496 31 31 144.0549 24 24 145.0262 54 54 145.0656 37 37 146.0360 43 43 147.0439 45 45 149.0247 366 366 149.0560 31 31 150.0315 147 147 151.0404 440 440 152.0368 31 31 158.0357 22 22 159.0461 181 181 160.0520 23 23 160.0774 23 23 161.0241 207 207 161.0596 168 168 162.0301 97 97 163.0377 48 48 163.9969 21 21 164.0109 131 131 165.0181 161 161 166.0256 41 41 167.0372 28 28 171.0446 41 41 172.0513 28 28 173.0597 97 97 174.0354 51 51 175.0414 237 237 176.0428 74 74 177.0154 42 42 177.0536 60 60 179.0314 27 27 183.0460 33 33 183.4565 22 22 184.0552 32 32 185.0600 77 77 187.0407 142 142 188.0479 112 112 189.0562 18 18 199.0402 31 31 199.0738 23 23 201.0552 86 86 202.0583 76 76 203.0317 31 31 203.0710 320 320 205.0502 129 129 206.0486 28 28 213.0560 22 22 215.0748 33 33 216.0483 19 19 217.0852 32 32 219.0623 42 42 221.0808 311 311 222.0898 39 39 225.0588 24 24 227.0388 21 21 227.0706 70 70 230.0560 41 41 231.0302 40 40 241.0496 38 38 245.0470 46 46 245.0802 169 169 247.0618 49 49 258.0485 20 20 269.0422 43 43 271.0598 37 37 289.0707 53 53 290.0764 23 23 //

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