ACCESSION: MSBNK-RIKEN-PR311121
RECORD_TITLE: Biflavonoid-flavone base + 3O and flavanone 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$NAME: Biflavonoid-flavone base + 3O and flavanone base + 2O + 1MeO
CH$COMPOUND_CLASS: Biflavonoids
CH$FORMULA: C₃₁H₂₂O₁₀
CH$EXACT_MASS: 554.507
CH$SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C3=CC(=CC=C3(O))C4OC=5C=C(OC)C=C(O)C=5(C(=O)C4))C6=CC=C(O)C=C6
CH$IUPAC: InChI=1S/C31H22O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-11,13,26,32-36H,12H2,1H3
CH$LINK: INCHIKEY XMFILYNCNQOLOA-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 5.58
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 555.1287

PK$SPLASH: splash10-014i-0000900000-104f1bf965c905835a3a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  121.0253 96.0 245
  256.4418 17.0 43
  269.08777 21.0 54
  299.05356 18.0 46
  320.17429 17.0 43
  345.06592 19.0 48
  357.06387 20.0 51
  402.07065 104.0 265
  403.04404 23.0 59
  403.0838 65.0 166
  404.08347 23.0 59
  417.07959 139.0 354
  417.10117 392.0 999
  418.08228 36.0 92
  418.10007 101.0 257
  419.0661 17.0 43
  419.09613 18.0 46
  435.11789 31.0 79
  555.12799 71.0 181
//