MassBank Record: BS001173



 4-Malonyl ononin (NMR); LC-ESI-QTOF; MS2; CE:24 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001173
RECORD_TITLE: 4-Malonyl ononin (NMR); LC-ESI-QTOF; MS2; CE:24 eV; [M-H]-
DATE: 2017.12.01 (2014.12.12)
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$NAME: 4-Malonyl ononin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C25H24O12 CH$EXACT_MASS: 516.1268 CH$SMILES: C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)OC(=O)CC(O)=O)CO CH$IUPAC: InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-11-34-17-8-14(6-7-15(17)21(16)30)35-25-23(32)22(31)24(18(10-26)36-25)37-20(29)9-19(27)28/h2-8,11,18,22-26,31-32H,9-10H2,1H3,(H,27,28)/t18-,22-,23-,24-,25-/m1/s1 CH$LINK: INCHIKEY QMHKWODSZRYFTD-FSIWAFGDSA-N
AC$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 24 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 550.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0706 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0090000000-79a0a789278b3ffdfe69 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 132.0220 14 14 195.0432 31 31 223.0393 295 295 224.0450 105 105 251.0346 123 123 252.0417 999 999 253.0434 111 111 267.0648 168 168 //

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