ACCESSION: MSBNK-RIKEN-PR310867
RECORD_TITLE: Ononin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: Ononin
CH$COMPOUND_CLASS: Isoflavone O-glycosides
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.409
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

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.42
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 431.134

PK$SPLASH: splash10-014i-0090000000-c14caebd635da03b0a15
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  57.02874 20.0 2
  57.03859 16.0 2
  69.03058 22.0 2
  85.00961 19.0 2
  85.02853 250.0 25
  86.03577 34.0 3
  97.02787 37.0 4
  99.04274 42.0 4
  99.05058 16.0 2
  109.02428 16.0 2
  109.02925 29.0 3
  110.03268 20.0 2
  115.03387 17.0 2
  115.04044 21.0 2
  116.04125 23.0 2
  127.03747 117.0 12
  127.04717 17.0 2
  128.05424 18.0 2
  142.07863 16.0 2
  145.04105 25.0 3
  145.04927 122.0 12
  145.05858 36.0 4
  149.0275 19.0 2
  154.07033 17.0 2
  162.03714 25.0 3
  163.06754 21.0 2
  167.09248 16.0 2
  168.06213 18.0 2
  169.10634 17.0 2
  175.0452 31.0 3
  175.74823 20.0 2
  179.0925 16.0 2
  181.06741 18.0 2
  182.86908 21.0 2
  184.05531 16.0 2
  189.07292 18.0 2
  193.07048 34.0 3
  195.07991 51.0 5
  197.04816 22.0 2
  197.05833 18.0 2
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  200.05415 24.0 2
  201.78264 23.0 2
  203.06076 16.0 2
  205.91077 23.0 2
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  212.0972 21.0 2
  223.07063 127.0 13
  223.09073 48.0 5
  224.07944 38.0 4
  224.86401 18.0 2
  225.05669 20.0 2
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  226.05 18.0 2
  226.06004 68.0 7
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  234.06116 17.0 2
  234.08072 32.0 3
  237.05757 66.0 7
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  254.05629 2409.0 241
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  269.08121 9986.0 999
  269.12311 18.0 2
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  281.07162 36.0 4
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  311.09494 65.0 7
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  326.66916 34.0 3
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  430.11102 29.0 3
  430.12131 61.0 6
  430.14743 18.0 2
  431.13004 1548.0 155
//