ACCESSION: MSBNK-BS-BS001173
RECORD_TITLE: 4-Malonyl ononin (NMR); LC-ESI-QTOF; MS2; CE:24 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: INCHIKEY QMHKWODSZRYFTD-FSIWAFGDSA-N
CH$LINK: PUBCHEM CID:101350244

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
//