MassBank Record: BS001012



 6'-Malonyl Ononin (NMR); LC-ESI-QTOF; MS2; CE:22 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001012
RECORD_TITLE: 6'-Malonyl Ononin (NMR); LC-ESI-QTOF; MS2; CE:22 eV; [M-H]-
DATE: 2017.12.01 (2013.02.26)
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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 22 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0063 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 575.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0664 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0090000000-7015fd6b25903aa9a6be PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 132.0198 26 26 132.0239 11 11 135.0054 14 14 135.0114 10 10 194.9015 9 9 195.0446 36 36 223.0396 536 536 224.0453 104 104 225.0539 15 15 251.0352 238 238 252.0430 999 999 253.0448 159 159 254.0454 9 9 267.0661 211 211 267.0758 20 20 268.0704 17 17 306.6172 10 10 //

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