MassBank Record: BS003051



 Pseudobaptigenin; LC-ESI-QTOF; MS2; CE:35 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003051
RECORD_TITLE: Pseudobaptigenin; LC-ESI-QTOF; MS2; CE:35 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 35 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$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: splash10-0udi-0190000000-b6ecb3ccb54bdeacbe00 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 117.0357 49 49 132.0237 55 55 133.0302 93 93 135.0101 85 85 161.0247 24 24 167.0531 23 23 169.0665 31 31 180.0616 24 24 181.0661 21 21 185.0614 23 23 195.0467 59 59 196.0539 49 49 197.0630 52 52 208.0548 63 63 209.0631 86 86 211.0418 31 31 223.0422 320 320 224.0489 311 311 225.0569 215 215 226.0541 46 46 235.0414 21 21 237.0580 23 23 251.0366 198 198 252.0449 225 225 253.0526 999 999 254.0565 203 203 255.0594 31 31 279.0331 31 31 281.0477 89 89 //

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