ACCESSION: MSBNK-RIKEN_NPDepo-CB000306
RECORD_TITLE: ononin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C22H22O9
COMMENT: Bottle Name:Ononin
COMMENT: PRIME Parent Name:Formononetin-7-O-glucoside
COMMENT: PRIME in-house No.:S0305, Pyrans

CH$NAME: Fmnn-7-Glc
CH$NAME: formononetin-7-O-glucoside
CH$NAME: Formononetin-7-O-beta-D-glucopyranoside
CH$NAME: 4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside
CH$NAME: Glucosyl-7-O-formononetin
CH$NAME: calycosin-7-O-beta-D-glucoside
CH$NAME: ononin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.4152
CH$SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
CH$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$LINK: CAS 486-62-4
CH$LINK: CHEMSPIDER 391135
CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N
CH$LINK: COMPTOX DTXSID70964089
CH$LINK: PUBCHEM CID:442813

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090600000-77ceaa7b3b1239a6126d
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  136.6000 129009.2188 23
  141.7000 393278.1250 73
  141.8000 612293.7500 115
  142.4000 127259.1094 23
  268.2000 126509.0391 23
  268.3000 1045074.7500 198
  268.4000 3120473.2500 593
  268.5000 4325058.5000 822
  268.6000 5251125.5000 999
  268.7000 4672083.0000 888
  268.8000 4640082.0000 882
  268.9000 4382064.0000 833
  269.0000 4508822.5000 857
  269.1000 4440816.5000 844
  269.2000 4092543.2500 778
  269.3000 3877777.2500 737
  269.4000 2980213.2500 566
  269.5000 1753125.2500 332
  269.6000 1823880.3750 346
  269.7000 1297842.7500 246
  269.8000 1363847.5000 258
  269.9000 1164583.1250 220
  270.0000 1062326.0000 201
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  430.2000 305771.8438 57
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  433.1000 199264.2500 36
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  860.3000 201264.3750 37
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  861.0000 361775.8750 67
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  861.3000 173262.3906 31
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  861.5000 194263.9063 35
  861.6000 122508.7578 22
  861.7000 180512.8906 33
  861.8000 207014.7813 38
  861.9000 223015.9219 41
  862.0000 146010.4219 26
  862.1000 142260.1563 26
  862.2000 167261.9531 30
//