MassBank Record: BS003049



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

ACCESSION: BS003049
RECORD_TITLE: Pseudobaptigenin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.07.02)
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0077 AC$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 684.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090000000-0fc99cafec6819d2ed99 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 112.9863 2 2 146.9625 2 2 161.0242 2 2 174.9557 3 3 242.9446 2 2 248.9578 2 2 252.0424 4 4 253.0512 42 42 254.0529 7 7 279.0305 2 2 281.0232 3 3 281.0461 999 999 282.0494 190 190 283.0509 26 26 284.0538 4 4 304.9141 2 2 349.0367 3 3 380.9699 4 4 //

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