ACCESSION: MSBNK-RIKEN-PR306523
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.672383
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 267.06628244783

PK$SPLASH: splash10-0fka-0590000000-ce6a6541aefe050e8d57
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  91.01511 20.0 20
  91.01907 50.0 50
  92.02024 7.0 7
  104.02553 40.0 40
  104.03072 18.0 18
  105.02785 7.0 7
  132.02078 359.0 359
  133.02602 25.0 25
  134.02376 8.0 8
  135.00746 194.0 194
  136.00787 19.0 19
  136.01424 5.0 5
  142.04553 5.0 5
  151.05 9.0 9
  167.05165 52.0 52
  168.05475 28.0 28
  180.0479 7.0 7
  180.05769 19.0 19
  180.06625 7.0 7
  181.05672 6.0 6
  195.04332 622.0 621
  196.0481 112.0 112
  197.05423 16.0 16
  208.05164 133.0 133
  209.05681 21.0 21
  223.03969 1000.0 999
  224.04544 311.0 311
  225.04272 9.0 9
  225.05243 24.0 24
  226.05089 8.0 8
  251.03291 543.0 542
  252.04118 483.0 483
  253.03738 29.0 29
  253.0461 56.0 56
  254.03606 5.0 5
  254.05029 9.0 9
//