ACCESSION: MSBNK-RIKEN-PR310763
RECORD_TITLE: Flavone base + 3O, 1MeO, 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$NAME: Flavone base + 3O, 1MeO, 1Prenyl
CH$COMPOUND_CLASS: Prenylated flavones
CH$FORMULA: C₂₁H₂₀O₆
CH$EXACT_MASS: 368.385
CH$SMILES: O=C1OC=3C=C(O)C(=C(OC)C=3(C=C1C=2C=CC(O)=CC=2(O)))CC=C(C)C
CH$IUPAC: InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3
CH$LINK: INCHIKEY NZYSZZDSYIBYLC-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 7.01
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 369.1335

PK$SPLASH: splash10-014i-0129000000-2e4bb091f837100e8fa3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  93.03254 20.0 37
  129.07269 21.0 39
  147.04654 18.0 33
  165.01936 68.0 126
  169.06607 37.0 68
  170.06778 26.0 48
  178.02933 19.0 35
  179.1458 18.0 33
  201.12764 25.0 46
  205.07951 22.0 41
  205.09242 26.0 48
  219.06572 21.0 39
  224.05687 27.0 50
  226.07408 27.0 50
  242.05046 17.0 31
  261.08801 18.0 33
  281.03061 18.0 33
  283.06436 28.0 52
  285.07056 27.0 50
  288.30371 25.0 46
  298.07355 25.0 46
  313.06604 157.0 290
  313.09103 22.0 41
  314.06622 19.0 35
  314.07693 80.0 148
  315.07239 18.0 33
  315.08841 21.0 39
  348.06656 21.0 39
  354.11771 18.0 33
  369.11859 150.0 278
  369.13419 540.0 999
  369.21887 17.0 31
//