ACCESSION: MSBNK-RIKEN-PR310978
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 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 4.21
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 565.1534

PK$SPLASH: splash10-014i-0029340000-b840b21ac666ba41a334
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  97.02684 20.0 20
  165.00107 17.0 17
  231.01927 16.0 16
  283.05472 317.0 309
  283.06927 87.0 85
  284.06128 78.0 76
  284.07547 18.0 18
  285.06149 20.0 20
  296.06219 18.0 18
  309.08066 64.0 62
  310.08011 31.0 30
  311.09177 25.0 24
  313.06711 141.0 138
  314.05988 28.0 27
  314.0748 27.0 26
  315.08762 16.0 16
  316.1091 28.0 27
  317.01013 25.0 24
  321.07657 102.0 100
  332.0932 19.0 19
  334.32687 16.0 16
  337.00348 16.0 16
  337.0607 181.0 177
  337.07623 166.0 162
  338.08463 41.0 40
  339.09207 51.0 50
  348.94083 19.0 19
  349.04404 19.0 19
  349.06708 181.0 177
  349.08221 54.0 53
  350.08459 17.0 17
  367.02255 20.0 20
  367.06216 89.0 87
  367.07886 151.0 147
  367.09146 83.0 81
  368.08527 180.0 176
  368.10721 19.0 19
  368.18182 17.0 17
  370.76666 20.0 20
  385.05045 17.0 17
  385.08286 16.0 16
  385.10092 52.0 51
  386.0455 24.0 23
  386.09567 16.0 16
  403.10077 662.0 646
  404.10626 69.0 67
  405.11111 56.0 55
  547.15643 18.0 18
  565.05304 17.0 17
  565.08618 18.0 18
  565.14832 1024.0 999
//