ACCESSION: MSBNK-RIKEN-PR309290
RECORD_TITLE: Flavone base + 3O, C-Pen-Hex; 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$NAME: Flavone base + 3O, C-Pen-Hex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C4OCC(O)C(O)C4(OC3OC(CO)C(O)C(O)C3(O)))C5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C26H28O14/c27-7-16-20(33)22(35)23(36)26(39-16)40-25-19(32)13(31)8-37-24(25)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2
CH$LINK: INCHIKEY LOCBOCXGFMHGIJ-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 4.2
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 563.1407

PK$SPLASH: splash10-03di-0023090000-546ea44105740ad61bcc
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  59.01059 17.0 11
  89.02433 17.0 11
  113.0246 20.0 13
  119.03246 44.0 30
  179.05478 17.0 11
  268.03653 29.0 19
  269.03903 18.0 12
  269.05252 42.0 28
  270.04556 16.0 11
  282.05319 34.0 23
  293.04883 154.0 103
  294.05615 95.0 64
  309.03732 32.0 21
  311.05731 33.0 22
  315.07245 17.0 11
  323.04861 17.0 11
  323.06934 35.0 23
  341.01547 19.0 13
  341.06244 69.0 46
  341.09085 20.0 13
  343.06952 20.0 13
  383.07764 214.0 143
  384.07629 41.0 27
  385.07632 54.0 36
  503.12979 16.0 11
  563.14087 1490.0 999
//