ACCESSION: MSBNK-RIKEN-PR302434
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$SPLASH: splash10-000i-0290000000-d4e385f73bf2816123d4
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  97.02137 6.0 6
  125.0237 10.0 10
  135.03984 16.0 16
  135.04831 17.0 17
  145.02609 15.0 15
  145.04713 12.0 12
  153.00244 6.0 6
  153.01955 87.0 87
  154.01726 6.0 6
  163.01321 6.0 6
  163.03915 188.0 188
  163.09596 6.0 6
  164.04411 22.0 22
  169.06909 11.0 11
  179.03497 12.0 12
  184.68924 7.0 7
  185.60458 7.0 7
  192.20081 8.0 8
  197.06941 6.0 6
  225.00522 8.0 8
  225.06108 18.0 18
  226.07739 7.0 7
  228.04387 6.0 6
  243.06715 6.0 6
  246.05844 10.0 10
  251.02873 9.0 9
  253.05679 6.0 6
  253.06523 11.0 11
  259.483 15.0 15
  271.06293 28.0 28
  272.04071 6.0 6
  272.06351 13.0 13
  274.03174 6.0 6
  274.04541 19.0 19
  288.05695 9.0 9
  288.99979 6.0 6
  289.02914 23.0 23
  289.05341 85.0 85
  289.0712 1000.0 999
  290.01614 8.0 8
  290.05582 11.0 11
  290.07385 175.0 175
  291.07355 14.0 14
  292.1004 6.0 6
  293.133 6.0 6
  299.81451 8.0 8
  382.91449 8.0 8
  451.12558 109.0 109
//