ACCESSION: MSBNK-RIKEN-PR302803
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$SPLASH: splash10-014i-0190000000-4e1fd8de44036b75fa02
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  107.04511 6.0 6
  107.05048 8.0 8
  118.04224 25.0 25
  136.01537 14.0 14
  137.02005 11.0 11
  141.07111 7.0 7
  152.06236 11.0 11
  153.06953 9.0 9
  156.05687 16.0 16
  163.03757 5.0 5
  169.06413 19.0 19
  170.07202 14.0 14
  180.06049 7.0 7
  181.06516 32.0 32
  197.05899 76.0 76
  198.05756 8.0 8
  198.06877 16.0 16
  213.0892 49.0 49
  213.09979 13.0 13
  214.09793 6.0 6
  225.05446 39.0 39
  226.06177 55.0 55
  227.06154 9.0 9
  237.05515 61.0 61
  238.06111 12.0 12
  253.04886 75.0 75
  254.05782 68.0 68
  255.06384 9.0 9
  269.04507 6.0 6
  269.08151 1000.0 999
  269.12897 28.0 28
//