ACCESSION: MSBNK-RIKEN-PR310755
RECORD_TITLE: Isoflavone base + 2O, 1MeO, 1Prenyl; 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: Annotation level-3

CH$NAME: Isoflavone base + 2O, 1MeO, 1Prenyl
CH$COMPOUND_CLASS: Prenylated isoflavones
CH$FORMULA: C₂₁H₂₀O₅
CH$EXACT_MASS: 352.386
CH$SMILES: O=C1C(=COC=2C=C(O)C(=C(O)C1=2)CC=C(C)C)C3=CC=C(OC)C=C3
CH$IUPAC: InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
CH$LINK: INCHIKEY JQNSUDIGIIGIOL-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 8.02
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 353.1386

PK$SPLASH: splash10-0udj-0379000000-f89887ed36e99dc9f785
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  69.00063 33.0 27
  81.03513 20.0 16
  105.03165 20.0 16
  107.01009 37.0 30
  107.04772 21.0 17
  117.07069 17.0 14
  129.0739 27.0 22
  131.04994 23.0 19
  135.04666 28.0 23
  137.02132 24.0 19
  145.06108 36.0 29
  149.02127 22.0 18
  151.03625 23.0 19
  152.06602 20.0 16
  161.0215 23.0 19
  161.05746 17.0 14
  163.00578 17.0 14
  165.0105 17.0 14
  165.0202 62.0 50
  170.08205 18.0 15
  177.08809 24.0 19
  180.06151 17.0 14
  182.07555 29.0 23
  187.07457 35.0 28
  205.08482 43.0 35
  210.05914 39.0 31
  211.07388 18.0 15
  214.06326 18.0 15
  238.06311 17.0 14
  241.0787 22.0 18
  243.07111 27.0 22
  255.07413 17.0 14
  256.06818 23.0 19
  265.03918 19.0 15
  269.07892 17.0 14
  269.09067 40.0 32
  270.08844 30.0 24
  285.07904 20.0 16
  297.01785 22.0 18
  297.07321 471.0 379
  298.08212 173.0 139
  299.0528 17.0 14
  299.07764 30.0 24
  299.08746 29.0 23
  314.08548 17.0 14
  321.08295 17.0 14
  323.09198 23.0 19
  334.31732 20.0 16
  351.25119 19.0 15
  353.13641 1240.0 999
//