MassBank Record: BS003285



 6,7,4'-Trihydroxyisoflavone; 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: BS003285
RECORD_TITLE: 6,7,4'-Trihydroxyisoflavone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2013.11.09)
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$NAME: 6,7,4'-Trihydroxyisoflavone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.0528 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C(=C(C(=C3C2=O)[H])O[H])O[H])[H])[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H CH$LINK: INCHIKEY GYLUFQJZYAJQDI-UHFFFAOYSA-N CH$LINK: CAS 17817-31-1 CH$LINK: COMPTOX DTXSID8022452
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-2005.3 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 392.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0453 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-006x-0890000000-e320c8ded6c2cac7e2da PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 107.0132 40 40 111.0096 47 47 115.0555 41 41 116.0266 46 46 117.0343 371 371 119.0135 105 105 123.0082 68 68 129.0345 44 44 129.0373 44 44 132.0209 73 73 133.0283 105 105 143.0500 246 246 145.0448 79 79 147.0071 65 65 148.0168 106 106 151.0048 46 46 156.0585 50 50 157.0645 108 108 158.0542 41 41 167.0503 228 228 168.0555 58 58 169.0618 174 174 171.0450 202 202 172.0484 39 39 173.0594 57 57 176.0140 38 38 180.0582 38 38 183.0458 58 58 184.0514 81 81 185.0607 155 155 195.0452 327 327 196.0516 217 217 197.0581 89 89 199.0408 83 83 211.0400 170 170 212.0486 104 104 213.0550 165 165 223.0400 320 320 224.0482 624 624 225.0538 236 236 226.0482 41 41 239.0354 491 491 240.0424 999 999 241.0482 264 264 267.0295 102 102 268.0370 74 74 269.0453 310 310 270.0491 42 42 //

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