ACCESSION: MSBNK-RIKEN-PR310989
RECORD_TITLE: Flavone base + 3O, C-Hex, C-Pen; 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$NAME: Flavone base + 3O, C-Hex, C-Pen
CH$COMPOUND_CLASS: Flavone C,C-glycosides
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3(O))C4OCC(O)C(O)C4(O))C5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2
CH$LINK: INCHIKEY OVMFOVNOXASTPA-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 3.41
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 565.1548

PK$SPLASH: splash10-014i-0005960000-c87bcb858a426aee9dea
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  121.02645 25.0 58
  127.09214 32.0 75
  271.06723 24.0 56
  295.03232 16.0 37
  295.06046 16.0 37
  321.08002 36.0 84
  329.08313 20.0 47
  335.06793 17.0 40
  335.0863 64.0 150
  337.07251 54.0 126
  349.08221 22.0 51
  351.08466 17.0 40
  361.08823 18.0 42
  370.14386 20.0 47
  373.07098 20.0 47
  374.22092 23.0 54
  377.04581 16.0 37
  379.07645 42.0 98
  380.08759 34.0 80
  380.10046 57.0 133
  386.09097 20.0 47
  397.07675 16.0 37
  397.09698 20.0 47
  400.4812 17.0 40
  403.07834 33.0 77
  409.07339 16.0 37
  409.09186 33.0 77
  410.09717 18.0 42
  411.10364 17.0 40
  415.79837 22.0 51
  416.09796 16.0 37
  416.11438 20.0 47
  419.07532 16.0 37
  421.12042 35.0 82
  422.1051 16.0 37
  427.08704 59.0 138
  427.10608 36.0 84
  428.10373 39.0 91
  433.0899 18.0 42
  433.10229 42.0 98
  439.06906 18.0 42
  445.09366 52.0 122
  445.12845 84.0 197
  446.09836 18.0 42
  451.09955 45.0 105
  457.07825 20.0 47
  457.12048 25.0 58
  457.13528 16.0 37
  470.10159 20.0 47
  470.11542 28.0 66
  475.10425 37.0 87
  476.11511 16.0 37
  481.10229 16.0 37
  481.12939 16.0 37
  482.10849 27.0 63
  499.11856 17.0 40
  499.13486 20.0 47
  511.10181 57.0 133
  511.14056 21.0 49
  529.13336 24.0 56
  529.45587 17.0 40
  530.14368 17.0 40
  547.1319 51.0 119
  547.15991 17.0 40
  548.14648 16.0 37
  548.16077 17.0 40
  565.1579 427.0 999
//