MassBank Record: BS003050



 Pseudobaptigenin; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003050
RECORD_TITLE: Pseudobaptigenin; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]-
DATE: 2017.12.01 (2013.11.15)
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$NAME: Pseudobaptigenin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H10O5 CH$EXACT_MASS: 282.0528 CH$SMILES: C1(OC2=C(O1)C(=C(C(=C2[H])[H])C3=C(OC4=C(C3=O)C(=C(C(=C4[H])O[H])[H])[H])[H])[H])([H])[H] CH$IUPAC: InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2 CH$LINK: INCHIKEY KNJNBKINYHZUGC-UHFFFAOYSA-N CH$LINK: CAS 90-29-9 CH$LINK: COMPTOX DTXSID70237982
AC$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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-1505.19 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 684.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 281.0477 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0ue9-0090000000-047f42a0080b13e6e808 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 223.0412 30 30 224.0493 26 26 225.0571 46 46 251.0366 46 46 252.0442 85 85 253.0528 999 999 254.0562 102 102 279.0324 27 27 281.0477 563 563 282.0510 64 64 //

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