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MassBank Record: PR303197

Flavone; LC-ESI-QTOF; MS2

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

ACCESSION: PR303197
RECORD_TITLE: Flavone; 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: registered in RIKEN PlaSMA

CH$NAME: Flavone
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C15H10O2
CH$EXACT_MASS: 222.243
CH$SMILES: O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
CH$LINK: INCHIKEY VHBFFQKBGNRLFZ-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 7.751167
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 223.075356

PK$SPLASH: splash10-00fr-2930000000-1f8f79edf368e67664a0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  65.03639 20.0 20
  65.04041 37.0 37
  68.99665 24.0 24
  77.03869 376.0 376
  78.04311 26.0 26
  93.03338 260.0 260
  94.03511 13.0 13
  101.04069 8.0 8
  102.04686 8.0 8
  103.0343 5.0 5
  103.05434 321.0 321
  104.05886 43.0 43
  105.02764 14.0 14
  105.03391 68.0 68
  121.00244 10.0 10
  121.02861 700.0 699
  122.03043 41.0 41
  122.03706 28.0 28
  129.00879 7.0 7
  129.03299 357.0 357
  130.03043 10.0 10
  130.03694 36.0 36
  141.07361 7.0 7
  147.03853 7.0 7
  151.054 24.0 24
  151.06166 7.0 7
  152.04243 5.0 5
  152.06242 217.0 217
  153.06644 31.0 31
  154.06854 8.0 8
  165.06946 167.0 167
  166.07693 67.0 67
  167.08513 170.0 170
  168.08464 15.0 15
  168.09552 14.0 14
  176.06046 42.0 42
  177.06993 78.0 78
  178.07672 335.0 335
  179.08163 57.0 57
  181.06937 16.0 16
  195.08188 5.0 5
  223.04437 13.0 13
  223.0759 1000.0 999
//

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