ACCESSION: MSBNK-BS-BS001012
RECORD_TITLE: 6'-Malonyl Ononin (NMR); LC-ESI-QTOF; MS2; CE:22 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.02.26)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: INCHIKEY RDTAGQKYPGLCBK-GOZZSVHWSA-N
CH$LINK: PUBCHEM CID:23724663

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
//