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MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR302458

Okanin-4'-O-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
100.0200.0300.0400.0500.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR302458
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$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$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/b4-1+/t15-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY XGEYXJDOVMEJNG-HTFDPZBKSA-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 4.101267
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 451.123488

PK$SPLASH: splash10-000i-0390100000-6bb9f4170b5fe9f53232
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  81.03133 9.0 9
  85.02917 9.0 9
  86.03826 8.0 8
  98.03391 6.0 6
  99.96554 6.0 6
  101.64593 6.0 6
  127.03908 14.0 14
  135.04459 11.0 11
  141.76764 9.0 9
  145.02095 17.0 17
  145.02812 22.0 22
  145.04666 10.0 10
  152.98265 6.0 6
  153.00285 5.0 5
  153.01656 81.0 81
  154.01788 7.0 7
  154.02998 19.0 19
  155.02429 5.0 5
  160.04631 7.0 7
  160.31305 6.0 6
  161.02368 10.0 10
  163.03853 202.0 202
  164.04298 25.0 25
  165.02087 6.0 6
  165.04134 6.0 6
  172.5437 10.0 10
  177.55588 6.0 6
  179.03708 32.0 32
  180.03482 8.0 8
  198.50633 12.0 12
  201.05505 6.0 6
  207.04495 5.0 5
  225.02399 7.0 7
  225.04608 8.0 8
  225.05359 10.0 10
  229.02811 7.0 7
  231.0787 9.0 9
  243.05449 20.0 20
  247.17332 6.0 6
  253.03716 6.0 6
  253.05322 33.0 33
  269.03598 12.0 12
  271.03687 5.0 5
  271.06503 19.0 19
  271.07156 7.0 7
  272.04532 6.0 6
  272.06631 13.0 13
  273.05426 12.0 12
  274.0466 38.0 38
  276.06281 6.0 6
  284.94345 10.0 10
  288.06161 9.0 9
  289.03049 10.0 10
  289.07047 1000.0 999
  290.0737 150.0 150
  291.06818 8.0 8
  291.0791 29.0 29
  423.08459 5.0 5
  451.10678 42.0 42
  451.12384 119.0 119
  451.1535 6.0 6
//

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