ACCESSION: MSBNK-RIKEN-PR310751
RECORD_TITLE: Isoflavanone base + 2O, 1MeO, 2Prenyl; 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$NAME: Isoflavanone base + 2O, 1MeO, 2Prenyl
CH$COMPOUND_CLASS: Prenylated pterocarpans
CH$FORMULA: C₂₆H₃₀O₅
CH$EXACT_MASS: 422.521
CH$SMILES: OC1=CC=2OC3C4=C(OCC3(C=2(C=C1CC=C(C)C)))C=C(O)C(=C4(OC))CC=C(C)C
CH$IUPAC: InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3
CH$LINK: INCHIKEY WIEKYGJSRGBBTQ-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 9.29
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 423.2168

PK$SPLASH: splash10-00di-0987700000-4146978ea90eda728965
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  53.30061 20.0 17
  70.07206 20.0 17
  120.06017 18.0 15
  129.06447 17.0 15
  133.06342 20.0 17
  137.05899 18.0 15
  145.10185 18.0 15
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  149.02203 200.0 171
  149.02756 96.0 82
  149.05832 17.0 15
  150.05719 22.0 19
  151.07042 58.0 50
  151.0771 67.0 57
  152.07376 24.0 21
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  162.0647 21.0 18
  163.06395 18.0 15
  163.08374 26.0 22
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  165.08929 38.0 33
  165.15302 22.0 19
  166.09279 17.0 15
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  171.07791 47.0 40
  174.02711 45.0 38
  175.03204 21.0 18
  175.0741 23.0 20
  176.05055 37.0 32
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  177.07307 25.0 21
  187.07617 36.0 31
  187.08119 17.0 15
  189.04927 44.0 38
  189.05649 86.0 74
  189.0849 22.0 19
  189.09329 28.0 24
  189.11552 23.0 20
  190.05492 18.0 15
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  191.07481 130.0 111
  192.18176 20.0 17
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  205.08661 188.0 161
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  367.15137 328.0 281
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  406.16049 19.0 16
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  423.18564 37.0 32
  423.21857 1168.0 999
//