MassBank Record: BS003015



 Catechin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003015
RECORD_TITLE: Catechin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.06.22)
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0094 AC$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 122.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0090000000-25414078e505f0193624 PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 109.0299 4 4 121.0298 3 3 123.0445 2 2 125.0241 20 20 135.0450 2 2 137.0242 18 18 149.0240 6 6 150.0320 2 2 151.0398 13 13 159.0455 4 4 161.0243 10 10 161.0617 2 2 164.0113 4 4 165.0189 14 14 166.0239 2 2 167.0353 2 2 173.0596 4 4 175.0395 7 7 176.0437 2 2 177.0193 5 5 177.0561 5 5 179.0344 8 8 183.0442 2 2 187.0394 3 3 188.0491 2 2 189.0560 2 2 199.0758 2 2 201.0556 16 16 202.0610 3 3 203.0350 4 4 203.0711 10 10 205.0501 9 9 215.0708 6 6 217.0505 8 8 217.0850 2 2 218.0544 2 2 219.0660 17 17 220.0696 2 2 221.0816 13 13 222.0854 2 2 225.0545 5 5 227.0358 2 2 227.0713 4 4 241.0499 7 7 243.0306 5 5 243.0661 27 27 244.0355 2 2 244.0695 5 5 245.0456 8 8 245.0822 150 150 246.0857 20 20 247.0615 8 8 247.0879 3 3 258.0533 8 8 259.0610 76 76 260.0650 11 11 261.0692 3 3 269.0446 24 24 270.0497 5 5 271.0588 7 7 285.0401 16 16 286.0440 3 3 287.0565 279 279 288.0599 48 48 289.0723 999 999 290.0753 190 190 291.0770 26 26 292.0812 3 3 295.0825 3 3 303.0508 7 7 305.0651 3 3 309.0369 3 3 311.0532 31 31 312.0583 5 5 323.0320 7 7 325.0475 10 10 326.0558 2 2 327.0463 3 3 341.9844 2 2 342.9853 2 2 344.9933 2 2 347.0288 2 2 355.0408 2 2 357.0581 9 9 358.0581 2 2 371.0081 6 6 373.0233 15 15 374.0290 3 3 379.0402 4 4 386.9827 2 2 387.9939 2 2 388.9938 4 4 390.0054 2 2 395.0742 2 2 401.0853 5 5 417.0159 2 2 423.0319 2 2 425.0903 3 3 431.9884 2 2 432.0084 3 3 433.9935 6 6 437.0839 2 2 //

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