ACCESSION: MSBNK-RIKEN-PR309050
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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 339.1228

PK$SPLASH: splash10-000i-0958000000-6bf70df50cf3ba2b71b6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  93.03283 19.0 11
  119.02388 20.0 11
  134.03462 74.0 41
  135.0434 1633.0 915
  136.04688 38.0 21
  143.04613 20.0 11
  157.06328 27.0 15
  159.07777 73.0 41
  161.02451 20.0 11
  162.02565 20.0 11
  201.05386 22.0 12
  203.07143 966.0 541
  204.07701 45.0 25
  204.40691 18.0 10
  218.57822 18.0 10
  245.0696 20.0 11
  270.05298 18.0 10
  339.12097 1783.0 999
//