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MassBank Record: PR309289

Flavone base + 3O, 1MeO, C-Hex; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR309289
RECORD_TITLE: Flavone base + 3O, 1MeO, C-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$NAME: Flavone base + 3O, 1MeO, C-Hex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C22H22O11
CH$EXACT_MASS: 462.407
CH$SMILES: O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4
CH$IUPAC: InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3
CH$LINK: INCHIKEY DLVLXOYLQKCAME-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 3.71
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 461.1077

PK$SPLASH: splash10-03di-0022900000-ee9747494235fb90ff03
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  132.27322 18.0 6
  148.03662 16.0 6
  158.91968 18.0 6
  175.03706 20.0 7
  178.98608 19.0 7
  193.00677 18.0 6
  205.04501 20.0 7
  207.0323 23.0 8
  217.05124 16.0 6
  246.23447 18.0 6
  252.07286 17.0 6
  252.60344 16.0 6
  271.05252 17.0 6
  284.02393 25.0 9
  284.03659 16.0 6
  284.05267 18.0 6
  285.03629 76.0 27
  285.04852 40.0 14
  297.03085 16.0 6
  297.04779 18.0 6
  297.06256 33.0 12
  298.04105 194.0 68
  298.05841 72.0 25
  298.39175 19.0 7
  298.84848 17.0 6
  299.0553 42.0 15
  311.01413 18.0 6
  313.03247 405.0 142
  314.0325 59.0 21
  314.04526 50.0 18
  321.95193 17.0 6
  325.02832 25.0 9
  325.04706 19.0 7
  341.04953 50.0 18
  341.06198 98.0 34
  341.07935 32.0 11
  342.07339 33.0 12
  344.06314 24.0 8
  357.06802 17.0 6
  453.08554 22.0 8
  461.11029 2840.0 999
  461.13785 101.0 36
//

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