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MassBank Record: PR310760

Flavone base + 2O, 1Prenyl; LC-ESI-QTOF; MS2

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

ACCESSION: PR310760
RECORD_TITLE: Flavone base + 2O, 1Prenyl; 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$NAME: Flavone base + 2O, 1Prenyl
CH$COMPOUND_CLASS: Prenylated flavones
CH$FORMULA: C20H18O4
CH$EXACT_MASS: 322.36
CH$SMILES: O=C1C(=COC=2C=C(O)C=CC1=2)C=3C=CC(O)=C(C=3)CC=C(C)C
CH$IUPAC: InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
CH$LINK: INCHIKEY OBGPEBYHGIUFBN-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 7.24
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 323.1294

PK$SPLASH: splash10-00xr-0496000000-7a10ea0906bb39b9e481
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  79.7094 20.0 68
  149.01714 20.0 68
  149.02484 84.0 284
  150.02556 20.0 68
  166.07576 17.0 57
  169.0623 24.0 81
  187.07022 24.0 81
  197.05695 47.0 159
  198.83498 17.0 57
  203.0282 22.0 74
  211.07924 22.0 74
  213.02815 22.0 74
  221.06403 21.0 71
  239.06009 19.0 64
  265.04233 25.0 84
  267.04675 17.0 57
  267.06381 160.0 540
  268.06158 130.0 439
  269.08707 17.0 57
  280.07629 22.0 74
  281.30005 17.0 57
  282.97485 18.0 61
  299.09241 33.0 111
  323.11725 127.0 429
  323.13077 296.0 999
//

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