MassBank Record: BS003642



 Nevadensin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003642
RECORD_TITLE: Nevadensin; LC-ESI-QTOF; MS2; CE:40 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 40 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 94.8824-1505.22 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: splash10-002e-0691000000-5186eea7f18ad2656573 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 117.0350 100 100 155.0502 371 371 156.0570 83 83 157.0656 414 414 170.0372 394 394 173.0607 490 490 185.0605 356 356 186.0320 162 162 193.0135 71 71 198.0320 999 999 199.0360 108 108 203.0707 138 138 213.0552 270 270 214.0265 313 313 226.0268 939 939 227.0302 104 104 229.0501 514 514 241.0503 971 971 242.0214 142 142 242.0534 144 144 254.0211 114 114 270.0168 269 269 298.0122 837 837 299.0147 93 93 313.0361 836 836 314.0389 102 102 //

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