MassBank Record: BS003643



 Nevadensin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003643
RECORD_TITLE: Nevadensin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 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 94.8824-1505.22 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$FOCUSED_ION: PRECURSOR_M/Z 343.08 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00ds-0920000000-29debd8d4c1231396059 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 117.0345 315 315 141.0344 114 114 142.0423 333 333 145.0294 106 106 155.0501 327 327 157.0655 302 302 158.0372 210 210 169.0291 149 149 170.0370 999 999 171.0406 89 89 173.0605 374 374 177.9903 99 99 180.9777 90 90 185.0244 135 135 185.0605 108 108 186.0318 751 751 197.0242 89 89 198.0317 987 987 199.0356 113 113 213.0192 198 198 214.0267 565 565 226.0267 231 231 229.0503 149 149 242.0215 132 132 270.0166 157 157 298.0115 154 154 //

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