ACCESSION: MSBNK-RIKEN-PR311122
RECORD_TITLE: Biflavonoid-flavone base + 3O and flavone base + 3O + 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$NAME: Biflavonoid-flavone base + 3O and flavone base + 3O + 1Prenyl
CH$COMPOUND_CLASS: Biflavonoids
CH$FORMULA: C₃₅H₂₆O₁₀
CH$EXACT_MASS: 606.583
CH$SMILES: O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(C=3)C5=C(O)C(=C(O)C=4C(=O)C=C(OC=45)C6=CC=C(O)C=C6)CC=C(C)C
CH$IUPAC: InChI=1S/C35H26O10/c1-16(2)3-9-21-33(42)30(35-32(34(21)43)26(41)15-27(45-35)17-4-7-19(36)8-5-17)22-11-18(6-10-23(22)38)28-14-25(40)31-24(39)12-20(37)13-29(31)44-28/h3-8,10-15,36-39,42-43H,9H2,1-2H3
CH$LINK: INCHIKEY PFRUIDZIJVQVOR-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 7.57
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 607.1603

PK$SPLASH: splash10-014i-0001900000-6eeb4e19d6f88095ca84
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  121.02895 41.0 127
  122.03683 22.0 68
  205.08365 39.0 121
  255.0593 23.0 71
  268.07352 24.0 74
  305.02481 18.0 56
  322.11267 22.0 68
  351.1203 18.0 56
  354.17813 24.0 74
  357.0549 20.0 62
  383.05051 20.0 62
  401.06116 51.0 158
  402.07321 23.0 71
  409.95895 34.0 105
  412.13641 18.0 56
  413.07431 64.0 199
  417.04691 23.0 71
  427.06363 25.0 78
  432.84692 20.0 62
  440.06827 20.0 62
  441.10809 41.0 127
  441.13406 19.0 59
  441.15036 26.0 81
  457.16266 18.0 56
  469.07755 21.0 65
  469.10254 47.0 146
  469.13239 322.0 999
  470.12216 91.0 282
  471.12396 33.0 102
  471.14789 26.0 81
  489.1434 18.0 56
  607.1803 21.0 65
  607.21674 38.0 118
//