ACCESSION: MSBNK-BS-BS001014
RECORD_TITLE: 6'-Malonyl Ononin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.06.03)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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
//