ACCESSION: MSBNK-RIKEN-PR309278
RECORD_TITLE: Flavone base + 3O, 2MeO, O-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$NAME: Flavone base + 3O, 2MeO, O-Hex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₃H₂₄O₁₂
CH$EXACT_MASS: 492.433
CH$SMILES: O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C=4C=C(OC)C(O)=C(OC)C=4
CH$IUPAC: InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3
CH$LINK: INCHIKEY JGXFMIJHKASCIZ-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 4.17
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 491.1197

PK$SPLASH: splash10-002f-0019800000-714f0ed6b08b69a2cfc2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  117.27742 20.0 8
  149.02325 17.0 7
  149.02998 21.0 8
  151.00325 25.0 10
  161.55261 18.0 7
  195.07472 26.0 10
  196.34598 18.0 7
  215.03642 23.0 9
  240.0797 18.0 7
  243.01927 21.0 8
  243.07173 24.0 9
  255.01289 29.0 11
  255.02335 30.0 12
  255.03145 60.0 23
  271.02008 23.0 9
  271.04044 38.0 15
  273.3522 35.0 13
  282.01904 20.0 8
  285.04114 44.0 17
  299.02243 271.0 104
  300.05505 19.0 7
  301.08533 20.0 8
  310.04382 22.0 8
  311.89975 20.0 8
  313.03537 20.0 8
  314.04193 289.0 111
  314.05255 140.0 54
  315.0253 18.0 7
  315.04962 132.0 51
  315.06705 22.0 8
  316.04797 65.0 25
  318.80643 25.0 10
  322.44235 22.0 8
  329.06424 1368.0 526
  329.07559 364.0 140
  330.06854 302.0 116
  330.08932 20.0 8
  371.06717 43.0 17
  372.086 27.0 10
  376.4859 20.0 8
  463.3147 19.0 7
  469.6322 21.0 8
  475.07587 29.0 11
  490.10556 25.0 10
  490.12109 22.0 8
  491.06769 19.0 7
  491.11465 2598.0 999
//