ACCESSION: MSBNK-RIKEN-PR306079
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$SPLASH: splash10-000i-0970500000-a33fa1f22c8b78de587f
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  107.01117 11.0 11
  107.0171 5.0 5
  123.00641 32.0 32
  134.03337 8.0 8
  135.04326 763.0 762
  136.04626 84.0 84
  145.0287 14.0 14
  149.98755 12.0 12
  149.99486 15.0 15
  151.00169 766.0 765
  152.00084 26.0 26
  152.00859 14.0 14
  153.0209 7.0 7
  161.02148 17.0 17
  163.00194 6.0 6
  169.0119 42.0 42
  171.01762 5.0 5
  177.01843 7.0 7
  191.02281 6.0 6
  213.04926 5.0 5
  217.78391 6.0 6
  241.04601 21.0 21
  241.05487 10.0 10
  243.05841 7.0 7
  244.06934 8.0 8
  267.02994 6.0 6
  268.034 10.0 10
  268.04523 26.0 26
  269.04486 110.0 110
  270.04456 14.0 14
  270.05637 18.0 18
  285.03522 13.0 13
  285.04581 43.0 43
  286.04153 20.0 20
  286.05441 16.0 16
  287.05511 1000.0 999
  288.05869 199.0 199
  289.06271 17.0 17
  290.00641 5.0 5
  313.04556 19.0 19
  313.06281 24.0 24
  314.05844 7.0 7
  358.10034 7.0 7
  367.68176 7.0 7
  396.32233 7.0 7
  402.9794 8.0 8
  419.63663 5.0 5
  431.10242 100.0 100
  432.10593 28.0 28
  433.10556 6.0 6
  447.09119 6.0 6
  448.08057 7.0 7
  448.10138 5.0 5
  448.11679 9.0 9
  449.10825 864.0 863
//