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MassBank Record: PR309276

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

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

ACCESSION: PR309276
RECORD_TITLE: Flavone base + 3O, 1MeO, 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$NAME: Flavone base + 3O, 1MeO, O-Hex
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C22H22O11
CH$EXACT_MASS: 462.407
CH$SMILES: O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C=4C=CC(OC)=C(O)C=4
CH$IUPAC: InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3
CH$LINK: INCHIKEY WKUHPOMCLBLCOV-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 4.28
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 461.1089

PK$SPLASH: splash10-03dj-0190500000-b3714c5319be87c89690
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  132.33142 30.0 48
  148.01695 16.0 26
  149.02548 16.0 26
  151.00008 67.0 107
  217.05156 16.0 26
  224.08211 22.0 35
  283.02866 53.0 85
  284.01251 23.0 37
  284.03113 88.0 141
  284.04456 81.0 130
  285.02405 42.0 67
  285.04114 28.0 45
  285.05267 17.0 27
  286.0531 21.0 34
  295.64587 17.0 27
  299.05536 522.0 836
  299.07816 18.0 29
  300.05988 66.0 106
  300.07181 17.0 27
  341.06473 16.0 26
  461.1084 624.0 999
//

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