ACCESSION: MSBNK-RIKEN-PR310756
RECORD_TITLE: Isoflavone base + 4C, 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$NAME: Isoflavone base + 4C, 1Prenyl
CH$COMPOUND_CLASS: Prenylated isoflavanones
CH$FORMULA: C₂₀H₁₈O₆
CH$EXACT_MASS: 354.358
CH$SMILES: O=C1C(=COC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(=C3(O))CC=C(C)C
CH$IUPAC: InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
CH$LINK: INCHIKEY KCUZCRLRQVRBBV-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 7.57
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 355.1183

PK$SPLASH: splash10-0a4j-0369000000-06cb9dc15403948acd27
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  79.01525 35.0 38
  111.00914 17.0 18
  134.57973 23.0 25
  153.01805 45.0 49
  153.02367 17.0 18
  154.02281 23.0 25
  159.04544 23.0 25
  161.01543 25.0 27
  165.01277 21.0 23
  165.05547 18.0 20
  179.03616 31.0 34
  179.04588 18.0 20
  181.05038 18.0 20
  188.0428 27.0 29
  191.10382 18.0 20
  195.0854 40.0 43
  197.0596 23.0 25
  212.08316 30.0 33
  229.08397 20.0 22
  229.12903 24.0 26
  230.04512 22.0 24
  257.0434 87.0 95
  257.08984 29.0 32
  258.04306 19.0 21
  258.052 20.0 22
  271.05225 23.0 25
  279.12018 18.0 20
  299.02484 18.0 20
  299.05182 393.0 427
  299.0654 131.0 142
  299.08444 23.0 25
  300.05386 63.0 68
  300.07175 20.0 22
  301.06192 20.0 22
  301.11209 22.0 24
  327.11407 29.0 32
  339.16013 18.0 20
  353.14157 22.0 24
  354.10315 18.0 20
  355.11642 919.0 999
//