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MassBank Record: PR310977

Flavone base + 2O, 2MeO, C-Hex; LC-ESI-QTOF; MS2

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

ACCESSION: PR310977
RECORD_TITLE: Flavone base + 2O, 2MeO, 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$NAME: Flavone base + 2O, 2MeO, C-Hex
CH$COMPOUND_CLASS: Flavone C-glycosides
CH$FORMULA: C23H24O11
CH$EXACT_MASS: 476.434
CH$SMILES: O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(OC)C=4
CH$IUPAC: InChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3
CH$LINK: INCHIKEY JCIFZANQIXZLGH-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 477.1371

PK$SPLASH: splash10-004i-0009700000-ba2600a6a57687f4cc97
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  149.05414 22.0 80
  181.03336 21.0 76
  182.08456 16.0 58
  191.04387 28.0 101
  238.98045 16.0 58
  285.07895 21.0 76
  297.0744 16.0 58
  298.08841 32.0 116
  298.36703 16.0 58
  312.05466 22.0 80
  325.07831 19.0 69
  327.04633 44.0 159
  327.07654 99.0 358
  327.08951 114.0 413
  327.10593 73.0 264
  328.0824 18.0 65
  328.0997 16.0 58
  329.07928 39.0 141
  335.0979 16.0 58
  337.06396 58.0 210
  342.06772 17.0 62
  353.07709 20.0 72
  353.09705 16.0 58
  357.09775 94.0 340
  357.11847 40.0 145
  358.09048 41.0 148
  366.07257 16.0 58
  367.11984 57.0 206
  381.09259 89.0 322
  382.09256 39.0 141
  383.08972 17.0 62
  383.1055 17.0 62
  405.07675 16.0 58
  406.11111 19.0 69
  411.07584 18.0 65
  411.12076 17.0 62
  423.10248 22.0 80
  423.12042 31.0 112
  441.1008 20.0 72
  441.14291 23.0 83
  442.12299 41.0 148
  445.41034 18.0 65
  459.12747 157.0 568
  460.12051 21.0 76
  461.00934 45.0 163
  477.11591 65.0 235
  477.13727 276.0 999
//

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