ACCESSION: MSBNK-IPB_Halle-PB000782
RECORD_TITLE: Ononin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 381
COMMENT: CONFIDENCE confident structure

CH$NAME: Ononin
CH$NAME: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.12638
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N
CH$LINK: KEGG C10509
CH$LINK: PUBCHEM CID:442813
CH$LINK: COMPTOX DTXSID70964089

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gb9-0290000000-7668bb15644a7d8dc6f5
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  98.983 129.636 11
  107.047 529.592 51
  108.018 71.591 6
  118.038 1430.951 142
  133.060 226.874 21
  136.013 693.994 68
  137.021 511.618 50
  152.059 82.288 7
  153.068 88.426 7
  154.024 136.914 12
  156.056 161.201 15
  158.073 66.769 5
  163.040 230.162 22
  169.065 121.569 11
  170.074 221.087 21
  181.068 419.421 40
  182.076 231.477 22
  185.101 75.537 6
  195.083 135.116 12
  197.061 1035.511 102
  198.070 492.766 48
  209.064 91.846 8
  213.093 2952.652 294
  225.053 697.501 68
  226.061 2360.807 235
  237.055 3587.900 357
  241.087 146.997 13
  253.050 2853.573 284
  254.059 3415.607 340
  269.081 10000.000 999
  270.086 87.988 7
//