ACCESSION: MSBNK-RIKEN-PR310944
RECORD_TITLE: Flavone + 2O + 2MeO; 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$NAME: Flavone + 2O + 2MeO
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₁₇H₁₄O₆
CH$EXACT_MASS: 314.293
CH$SMILES: O=C1C(OC)=C(OC=2C(OC)=C(O)C=C(O)C1=2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C17H14O6/c1-21-15-11(19)8-10(18)12-13(20)17(22-2)14(23-16(12)15)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3
CH$LINK: INCHIKEY OWQLBLNRUZULFV-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 5.71
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 315.0875

PK$SPLASH: splash10-014i-0129000000-80ae039d895beb82dbf8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  95.04865 23.0 22
  136.01933 18.0 17
  152.04309 23.0 22
  155.02623 18.0 17
  156.05739 18.0 17
  164.01299 43.0 41
  169.06987 24.0 23
  171.07538 18.0 17
  171.08792 20.0 19
  182.01721 24.0 23
  197.06123 18.0 17
  199.06639 19.0 18
  199.07794 17.0 16
  200.24287 26.0 25
  201.05902 20.0 19
  211.03285 18.0 17
  213.05307 18.0 17
  213.08826 20.0 19
  216.09081 18.0 17
  216.3382 20.0 19
  224.08762 21.0 20
  226.05832 19.0 18
  226.79118 24.0 23
  227.06839 19.0 18
  237.05473 18.0 17
  241.09271 17.0 16
  242.05559 21.0 20
  255.06999 44.0 42
  259.09525 21.0 20
  269.09012 18.0 17
  272.07953 20.0 19
  283.05954 23.0 22
  300.05597 57.0 55
  300.07013 82.0 79
  302.0524 17.0 16
  315.05783 46.0 44
  315.09009 1039.0 999
//