ACCESSION: MSBNK-RIKEN-PR310779
RECORD_TITLE: Arylbenzofuran flavonoid base + 3O, 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$NAME: Arylbenzofuran flavonoid base + 3O, 1MeO, 1Prenyl
CH$COMPOUND_CLASS: Prenylated arylbenzofuran flavonoids
CH$FORMULA: C₂₀H₂₀O₅
CH$EXACT_MASS: 340.375
CH$SMILES: OC=1C=CC(=C(O)C=1)C=2OC=3C=C(O)C(=C(OC)C=3(C=2))CC=C(C)C
CH$IUPAC: InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3
CH$LINK: INCHIKEY CNPMAFLUEHEXRE-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 8.35
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 341.1389

PK$SPLASH: splash10-000e-0966000000-4abf4855ab4807976361
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  93.02607 71.0 34
  93.03708 22.0 10
  119.05865 17.0 8
  121.02925 23.0 11
  132.00562 28.0 13
  132.01146 24.0 11
  148.86372 19.0 9
  149.02361 2104.0 999
  150.02065 54.0 26
  150.02696 190.0 90
  151.02898 29.0 14
  158.06946 17.0 8
  163.03996 17.0 8
  165.06052 31.0 15
  177.08681 19.0 9
  203.06877 59.0 28
  205.08507 163.0 77
  233.92941 17.0 8
  252.14821 17.0 8
  267.04242 17.0 8
  267.06561 35.0 17
  277.18097 18.0 9
  283.06485 18.0 9
  284.07724 26.0 12
  285.01083 20.0 9
  285.06592 185.0 88
  285.07809 957.0 454
  286.06277 18.0 9
  286.08127 220.0 104
  286.29745 17.0 8
  339.13217 19.0 9
  340.13187 22.0 10
  341.13986 1650.0 783
  341.21884 35.0 17
//