ACCESSION: MSBNK-RIKEN-PR311123
RECORD_TITLE: Biflavonoid-flavone base + 3MeO and flavone base + 3MeO; 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$NAME: Biflavonoid-flavone base + 3MeO and flavone base + 3MeO
CH$COMPOUND_CLASS: Biflavonoids
CH$FORMULA: C₃₆H₃₀O₁₀
CH$EXACT_MASS: 622.626
CH$SMILES: O=C1C=C(OC=2C=C(OC)C=C(OC)C1=2)C3=CC=C(OC)C(=C3)C5=C(OC)C=C(OC)C=4C(=O)C=C(OC=45)C6=CC=C(OC)C=C6
CH$IUPAC: InChI=1S/C36H30O10/c1-39-21-10-7-19(8-11-21)27-17-25(38)35-31(44-6)18-30(43-5)33(36(35)46-27)23-13-20(9-12-26(23)41-3)28-16-24(37)34-29(42-4)14-22(40-2)15-32(34)45-28/h7-18H,1-6H3
CH$LINK: INCHIKEY MZDGQNFFUITEAB-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 7.39
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 623.1904

PK$SPLASH: splash10-000i-0001900000-7c4adeda7734c40ad841
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  78.71819 20.0 11
  111.02426 35.0 19
  121.02924 56.0 30
  190.09908 22.0 12
  208.12283 21.0 11
  266.06604 17.0 9
  269.1387 27.0 15
  311.05927 18.0 10
  320.6684 22.0 12
  342.07681 17.0 9
  352.08566 26.0 14
  352.11441 17.0 9
  367.08459 22.0 12
  367.11115 85.0 46
  367.12454 91.0 49
  368.0997 24.0 13
  368.11652 18.0 10
  368.1275 19.0 10
  368.1395 20.0 11
  369.13446 21.0 11
  385.05853 18.0 10
  386.06726 22.0 12
  386.08197 21.0 11
  397.06622 108.0 59
  398.05316 18.0 10
  398.10059 22.0 12
  413.05914 17.0 9
  413.07382 20.0 11
  414.06427 153.0 83
  414.07855 92.0 50
  415.06812 34.0 18
  415.08102 38.0 21
  426.05634 17.0 9
  429.09589 251.0 136
  429.11874 47.0 26
  430.07452 20.0 11
  430.0928 86.0 47
  430.108 39.0 21
  431.10574 17.0 9
  437.33551 17.0 9
  442.12366 40.0 22
  442.15866 46.0 25
  469.14188 99.0 54
  470.1333 82.0 45
  470.14493 154.0 84
  471.11987 19.0 10
  472.13037 28.0 15
  484.15115 17.0 9
  484.16797 24.0 13
  485.11505 21.0 11
  485.15771 1839.0 999
  485.26382 17.0 9
  486.12524 17.0 9
  486.15964 559.0 304
  487.14081 34.0 18
  487.16086 96.0 52
  488.1713 17.0 9
  495.79065 18.0 10
  502.16815 18.0 10
  503.16467 18.0 10
  605.18683 38.0 21
  606.20917 17.0 9
  607.17706 17.0 9
  622.15759 22.0 12
  622.20374 17.0 9
  623.12817 35.0 19
  623.1839 113.0 61
//