MassBank Record: PB000782



 Ononin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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)OC4C(C(C(C(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
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 //