ACCESSION: MSBNK-RIKEN-PR310943
RECORD_TITLE: Flavone base + 2O, 1MeO; 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$NAME: Flavone base + 2O, 1MeO
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.267
CH$SMILES: O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
CH$LINK: INCHIKEY DANYIYRPLHHOCZ-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 5.62
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 285.0755

PK$SPLASH: splash10-000i-0290000000-23716fe1e6294cad86ed
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  79.02081 20.0 36
  104.1171 20.0 36
  106.00616 66.0 120
  107.04408 20.0 36
  123.03501 25.0 45
  157.07928 24.0 44
  160.04597 21.0 38
  168.05441 18.0 33
  178.11848 24.0 44
  183.07817 19.0 35
  193.07283 20.0 36
  196.05296 19.0 35
  197.06837 20.0 36
  209.05772 21.0 38
  211.0806 21.0 38
  214.99875 22.0 40
  225.04793 46.0 84
  229.08835 21.0 38
  240.07086 21.0 38
  241.04276 17.0 31
  242.05716 26.0 47
  265.65961 29.0 53
  270.15024 33.0 60
  283.21066 18.0 33
  285.07608 550.0 999
  285.09259 86.0 156
//