ACCESSION: MSBNK-RIKEN-PR306138
RECORD_TITLE: Okanin-4'-O-glucoside; 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: registered in RIKEN PlaSMA

CH$NAME: Okanin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: OCC1OC(OC2=C(O)C(O)=C(C=C2)C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2
CH$LINK: INCHIKEY XGEYXJDOVMEJNG-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.082684
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 449.10893504783

PK$SPLASH: splash10-0f79-0910000000-af5d4a335db24e6fd7fe
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  107.01189 23.0 23
  108.01291 6.0 6
  120.02456 7.0 7
  123.00503 41.0 41
  123.0134 11.0 11
  125.02132 8.0 8
  134.03812 10.0 10
  135.04369 1000.0 999
  136.04628 94.0 94
  137.04831 22.0 22
  145.02742 23.0 23
  149.99106 29.0 29
  151.00186 788.0 787
  152.00468 78.0 78
  153.00433 14.0 14
  165.01662 14.0 14
  169.00806 7.0 7
  169.01866 8.0 8
  214.05704 6.0 6
  239.03789 7.0 7
  240.03847 6.0 6
  241.04076 12.0 12
  241.05418 7.0 7
  242.0544 6.0 6
  243.05428 6.0 6
  251.04089 6.0 6
  268.03436 37.0 37
  269.04565 94.0 94
  270.03748 7.0 7
  270.05325 31.0 31
  286.04242 15.0 15
  286.05176 19.0 19
  287.05664 44.0 44
  431.09378 6.0 6
//