ACCESSION: MSBNK-RIKEN-PR306509
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$SPLASH: splash10-00kb-1910000000-48d6f916c137cb92c907
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  63.02045 15.0 15
  75.96864 10.0 10
  91.01756 482.0 482
  92.02448 10.0 10
  100.82703 10.0 10
  104.02185 37.0 37
  104.02837 26.0 26
  105.02898 11.0 11
  107.00803 10.0 10
  115.8233 10.0 10
  130.03455 14.0 14
  132.02026 170.0 170
  133.02133 12.0 12
  135.00491 127.0 127
  138.04568 16.0 16
  139.04852 16.0 16
  139.05708 21.0 21
  140.01714 12.0 12
  141.03191 12.0 12
  141.03856 11.0 11
  142.0354 16.0 16
  151.0524 13.0 13
  151.05876 14.0 14
  152.02577 11.0 11
  153.03488 23.0 23
  166.75636 12.0 12
  167.04953 600.0 599
  168.05402 48.0 48
  169.04738 15.0 15
  178.0434 25.0 25
  178.81622 15.0 15
  178.96542 14.0 14
  179.03438 13.0 13
  179.05583 14.0 14
  180.05199 13.0 13
  194.91626 18.0 18
  195.04335 1000.0 999
  196.04474 134.0 134
  206.03506 33.0 33
  210.03368 17.0 17
  223.03465 130.0 130
  224.04295 14.0 14
  224.05652 35.0 35
  251.02177 10.0 10
  251.0338 53.0 53
//