ACCESSION: MSBNK-RIKEN-PR302833
RECORD_TITLE: Formononetin; 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: registered in RIKEN PlaSMA

CH$NAME: Formononetin
CH$COMPOUND_CLASS: 4'-O-methylisoflavones
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.268
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-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 6.685184
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 269.0808353

PK$SPLASH: splash10-0ug1-0790000000-c30d6e32f753cc39e9ea
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  68.99585 11.0 11
  71.01406 5.0 5
  77.03779 5.0 5
  77.04443 7.0 7
  81.0401 7.0 7
  90.04348 17.0 17
  103.0573 21.0 21
  104.02354 6.0 6
  105.06355 8.0 8
  105.07209 16.0 16
  107.02982 11.0 11
  107.04881 171.0 171
  108.02064 43.0 43
  109.0284 11.0 11
  118.03822 188.0 188
  118.04419 198.0 198
  119.04003 13.0 13
  119.04679 25.0 25
  119.05222 16.0 16
  120.01646 6.0 6
  121.02915 17.0 17
  128.0594 16.0 16
  129.0695 16.0 16
  131.04684 13.0 13
  133.02795 9.0 9
  133.06381 114.0 114
  133.0755 7.0 7
  135.0406 15.0 15
  136.01041 101.0 101
  136.01825 90.0 90
  137.02068 188.0 188
  138.02069 7.0 7
  141.03783 8.0 8
  141.05728 6.0 6
  141.06779 18.0 18
  142.06316 7.0 7
  142.08507 6.0 6
  143.0737 8.0 8
  144.06093 6.0 6
  144.51978 5.0 5
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  148.05405 5.0 5
  151.0502 5.0 5
  152.06343 77.0 77
  153.06532 53.0 53
  154.07553 17.0 17
  155.04509 10.0 10
  155.05389 6.0 6
  155.08545 28.0 28
  156.05353 117.0 117
  156.06007 45.0 45
  156.06987 7.0 7
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  157.06116 47.0 47
  157.0704 31.0 31
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  159.0714 5.0 5
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  214.11569 6.0 6
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  225.07962 5.0 5
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  226.0605 696.0 695
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  227.06174 37.0 37
  227.06953 88.0 88
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  239.05984 16.0 16
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  251.06786 11.0 11
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  253.05005 1000.0 999
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  269.0813 408.0 408
//