ACCESSION: MSBNK-RIKEN-PR310902
RECORD_TITLE: Flavonol base + 4O, 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$NAME: Flavonol base + 4O, 1MeO
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₁₆H₁₂O₈
CH$EXACT_MASS: 332.264
CH$SMILES: O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC(O)=C(O)C(OC)=C3
CH$IUPAC: InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
CH$LINK: INCHIKEY CFYMYCCYMJIYAB-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 5.37
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 333.0608

PK$SPLASH: splash10-001i-0129000000-3eb71affe39ad0fea2fd
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  111.00836 17.0 14
  125.055 17.0 14
  139.04395 21.0 17
  152.01538 18.0 15
  153.01689 17.0 14
  154.02589 17.0 14
  161.02679 17.0 14
  167.04358 18.0 15
  188.05106 36.0 30
  189.05923 18.0 15
  195.036 36.0 30
  205.05009 17.0 14
  208.04352 20.0 16
  212.75722 20.0 16
  216.02469 20.0 16
  216.03381 20.0 16
  217.04106 44.0 36
  219.02841 53.0 44
  234.01741 21.0 17
  245.03793 17.0 14
  246.05534 18.0 15
  258.05719 27.0 22
  259.0679 20.0 16
  273.04773 20.0 16
  287.05728 21.0 17
  289.0419 23.0 19
  291.08347 19.0 16
  300.13568 20.0 16
  301.03726 19.0 16
  302.04773 42.0 34
  304.06052 41.0 34
  318.03198 73.0 60
  324.69055 17.0 14
  331.04706 20.0 16
  333.02219 22.0 18
  333.06 1217.0 999
//