ACCESSION: MSBNK-RIKEN-PR302428
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$SPLASH: splash10-0w2i-1900000000-89f5bb4fb2ec57f35b15
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  67.0143 65.0 65
  69.00039 70.0 70
  69.02538 82.0 82
  79.02188 110.0 110
  79.05027 46.0 46
  87.04963 32.0 32
  89.01954 70.0 70
  89.03465 44.0 44
  89.03997 108.0 108
  97.02647 83.0 83
  107.00737 55.0 55
  107.01355 61.0 61
  107.0496 46.0 46
  109.02103 36.0 36
  115.05132 61.0 61
  117.0337 292.0 292
  117.04166 148.0 148
  125.00899 34.0 34
  125.02213 163.0 163
  134.03799 36.0 36
  135.04321 266.0 266
  135.05048 245.0 245
  141.06406 40.0 40
  141.07172 44.0 44
  145.02792 406.0 406
  145.82547 38.0 38
  146.03195 83.0 83
  153.0072 80.0 80
  153.0195 1000.0 999
  153.98953 32.0 32
  154.01012 38.0 38
  155.0273 53.0 53
  159.03961 44.0 44
  161.02556 32.0 32
  163.01022 32.0 32
  163.03702 296.0 296
  163.04402 224.0 224
  165.02049 114.0 114
  165.04877 78.0 78
  165.05743 42.0 42
  165.85727 32.0 32
  170.07094 68.0 68
  179.03558 133.0 133
  197.03488 65.0 65
  197.05544 112.0 112
  212.03603 38.0 38
  225.02942 40.0 40
  226.04143 83.0 83
  226.05577 40.0 40
  231.02545 63.0 63
  243.23608 32.0 32
  444.57913 65.0 65
//