ACCESSION: MSBNK-RIKEN-PR310759
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 6.91
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 323.1298

PK$SPLASH: splash10-014i-0293000000-d52474f9fc8c16f7798d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  130.06572 26.0 62
  153.0764 18.0 43
  157.06734 20.0 47
  170.50513 24.0 57
  185.05446 19.0 45
  185.07152 17.0 40
  187.03355 21.0 50
  187.04733 20.0 47
  199.07877 17.0 40
  224.05161 19.0 45
  239.07083 19.0 45
  240.08444 21.0 50
  266.04843 52.0 123
  267.06674 421.0 999
  268.07343 80.0 190
  268.08444 32.0 76
  269.0795 18.0 43
  269.0936 30.0 71
  292.07645 24.0 57
  323.1174 52.0 123
  323.12717 177.0 420
  323.14932 17.0 40
//