ACCESSION: MSBNK-RIKEN-PR309380
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 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 6.08
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 551.0971

PK$SPLASH: splash10-0il0-0011920000-b69297dba70880e4c026
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  123.04598 30.0 275
  255.03352 19.0 174
  279.05426 20.0 183
  283.04181 37.0 339
  283.05719 18.0 165
  343.05566 20.0 183
  370.05539 19.0 174
  371.06366 21.0 192
  386.07733 27.0 247
  403.08139 20.0 183
  403.09537 20.0 183
  413.052 95.0 871
  413.06863 42.0 385
  414.06818 80.0 733
  415.0675 18.0 165
  415.08109 20.0 183
  416.08429 27.0 247
  431.06137 25.0 229
  431.07443 86.0 788
  431.10278 20.0 183
  432.08823 24.0 220
  551.09326 109.0 999
  551.14331 18.0 165
//