ACCESSION: MSBNK-RIKEN-PR302813
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$SPLASH: splash10-0v01-0790000000-926b9febe012899e0f46
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  68.99621 6.0 6
  79.05522 19.0 19
  81.03594 10.0 10
  90.04643 9.0 9
  103.05451 15.0 15
  104.27804 7.0 7
  105.03909 6.0 6
  105.06822 11.0 11
  105.08334 5.0 5
  107.03792 11.0 11
  107.04868 121.0 121
  108.01345 20.0 20
  108.02256 45.0 45
  115.27341 6.0 6
  118.04099 401.0 401
  119.04002 16.0 16
  119.04839 12.0 12
  120.06013 10.0 10
  128.06807 5.0 5
  129.06993 35.0 35
  132.02032 7.0 7
  133.00493 5.0 5
  133.02058 12.0 12
  133.02942 26.0 26
  133.06427 81.0 81
  136.01591 230.0 230
  137.02264 218.0 218
  138.02164 11.0 11
  138.03062 6.0 6
  141.04893 9.0 9
  141.06979 33.0 33
  142.07851 14.0 14
  143.08664 8.0 8
  144.05762 5.0 5
  147.03917 7.0 7
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  148.0477 20.0 20
  151.04007 9.0 9
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  152.06177 57.0 57
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  153.08281 5.0 5
  154.0687 11.0 11
  154.07677 10.0 10
  155.04791 8.0 8
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  156.05684 139.0 139
  157.06293 52.0 52
  158.05862 9.0 9
  158.07353 85.0 85
  163.0387 14.0 14
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  166.06976 11.0 11
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  169.0675 101.0 101
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  225.05493 379.0 379
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  228.05635 8.0 8
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  238.05125 37.0 37
  238.05986 104.0 104
  239.03342 5.0 5
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  252.0708 7.0 7
  253.01144 13.0 13
  253.04951 1000.0 999
  254.0202 5.0 5
  254.05609 515.0 514
  255.06348 73.0 73
  269.05835 8.0 8
  269.08112 433.0 433
//