ACCESSION: MSBNK-RIKEN-PR311120
RECORD_TITLE: Biflavonoid-flavone base + 3O and flavone base + 2O + 1MeO; 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$NAME: Biflavonoid-flavone base + 3O and flavone base + 2O + 1MeO
CH$COMPOUND_CLASS: Biflavonoids
CH$FORMULA: C₃₁H₂₀O₁₀
CH$EXACT_MASS: 552.491
CH$SMILES: O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(OC)=C(C=3)C=5C(O)=CC(O)=C4C(=O)C=C(OC4=5)C6=CC=C(O)C=C6
CH$IUPAC: InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3
CH$LINK: INCHIKEY IWEIJEPIYMAGTH-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 6.07
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 553.1154

PK$SPLASH: splash10-001i-0001900000-b9f51b8c735c56e25591
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  121.02513 22.0 19
  125.32108 23.0 20
  269.04071 24.0 20
  291.0123 18.0 15
  296.07101 22.0 19
  297.07538 38.0 32
  298.08096 17.0 14
  302.90512 27.0 23
  336.10913 34.0 29
  343.05481 19.0 16
  345.06259 17.0 14
  360.09695 23.0 20
  363.07681 20.0 17
  364.08762 17.0 14
  371.11926 29.0 25
  384.47583 20.0 17
  405.08569 70.0 60
  405.09805 70.0 60
  405.11429 80.0 68
  406.09821 76.0 65
  407.10574 19.0 16
  413.0824 21.0 18
  433.05972 20.0 17
  433.09409 1173.0 999
  434.07574 38.0 32
  434.0939 109.0 93
  434.10889 70.0 60
  435.10147 20.0 17
  533.33856 17.0 14
  553.10858 156.0 133
//