MassBank Record: BS003644



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

ACCESSION: BS003644
RECORD_TITLE: Nevadensin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.11.23)
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$NAME: Nevadensin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H16O7 CH$EXACT_MASS: 344.0896 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC([H])([H])[H])O[H])OC([H])([H])[H])O[H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3 CH$LINK: INCHIKEY KRFBMPVGAYGGJE-UHFFFAOYSA-N CH$LINK: CAS 10176-66-6 CH$LINK: COMPTOX DTXSID40144174
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-1505.22 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 882 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0006-0009000000-d18522ae9f9167d29e25 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 313.0728 6 6 327.0513 6 6 328.0588 5 5 343.0840 999 999 344.0872 174 174 345.0887 20 20 346.0911 2 2 411.0707 3 3 709.1553 53 53 710.1584 18 18 711.1620 4 4 1069.2141 2 2 1070.2100 2 2 1084.1764 2 2 //

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