MassBank Record: BS001014



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

ACCESSION: BS001014
RECORD_TITLE: 6'-Malonyl Ononin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.06.03)
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$NAME: 6'-Malonyl Ononin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C25H24O12 CH$EXACT_MASS: 516.1268 CH$SMILES: C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(OC)C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(CC(O)=O)=O CH$IUPAC: InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1 CH$LINK: INCHIKEY RDTAGQKYPGLCBK-GOZZSVHWSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8464-1505.06 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 575.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-1090000000-e4fec7bd73ea02046a8e PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 128.0101 12 12 245.0471 10 10 252.0434 153 153 253.0466 22 22 267.0678 999 999 268.0710 158 158 269.0738 21 21 335.0523 11 11 614.0406 13 13 615.0464 32 32 616.0488 14 14 1031.2479 118 118 1032.2544 60 60 1033.2531 25 25 1053.2301 19 19 //

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