ACCESSION: MSBNK-RIKEN-PR306548
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$SPLASH: splash10-00kb-1910000000-111efd3d0f6de5008811
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  53.47155 14.0 14
  65.00242 11.0 11
  67.02036 19.0 19
  75.02605 14.0 14
  77.0379 12.0 12
  91.01776 347.0 347
  91.0346 9.0 9
  92.02131 51.0 51
  92.99714 16.0 16
  101.03428 10.0 10
  104.02587 136.0 136
  107.01077 12.0 12
  112.34451 11.0 11
  113.03577 10.0 10
  114.04556 11.0 11
  117.03267 17.0 17
  125.03378 12.0 12
  129.0304 13.0 13
  132.02016 103.0 103
  135.00754 117.0 117
  136.01089 8.0 8
  138.05127 23.0 23
  139.0464 11.0 11
  139.05611 9.0 9
  142.03503 11.0 11
  145.03337 14.0 14
  150.05768 22.0 22
  151.0553 10.0 10
  152.06172 9.0 9
  153.03403 41.0 41
  156.02222 10.0 10
  166.03871 17.0 17
  167.05003 564.0 563
  168.04993 41.0 41
  168.06059 10.0 10
  168.53427 9.0 9
  169.05074 11.0 11
  170.03616 9.0 9
  173.01929 38.0 38
  178.04021 25.0 25
  179.04819 10.0 10
  179.05597 20.0 20
  180.04842 9.0 9
  180.06285 8.0 8
  182.02946 13.0 13
  184.02632 9.0 9
  184.82207 9.0 9
  194.03464 26.0 26
  195.04475 1000.0 999
  196.04776 97.0 97
  206.03569 43.0 43
  207.04234 8.0 8
  208.04544 20.0 20
  222.02919 20.0 20
  223.03529 190.0 190
  223.04675 75.0 75
  224.03258 10.0 10
  224.04579 41.0 41
  251.02385 38.0 38
  251.03194 45.0 45
  252.05272 10.0 10
  254.03267 9.0 9
//