ACCESSION: MSBNK-RIKEN-PR302422
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$SPLASH: splash10-01p9-0690000000-fa1a96cbf47ed594f992
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  82.03977 17.0 17
  85.02658 33.0 33
  125.021 22.0 22
  127.0389 13.0 13
  135.04526 26.0 26
  145.02794 21.0 21
  152.896 19.0 19
  152.98369 19.0 19
  153.00124 21.0 21
  153.01311 240.0 240
  153.97809 23.0 23
  154.01721 22.0 22
  154.0266 21.0 21
  162.97261 19.0 19
  163.01959 12.0 12
  163.03952 862.0 861
  164.03816 30.0 30
  164.04716 42.0 42
  165.04028 13.0 13
  168.43854 17.0 17
  179.02003 13.0 13
  179.03517 80.0 80
  195.03487 30.0 30
  197.06406 40.0 40
  204.03223 13.0 13
  219.02625 37.0 37
  225.04388 45.0 45
  225.05646 34.0 34
  236.03818 17.0 17
  243.0685 15.0 15
  244.53856 12.0 12
  253.05305 46.0 46
  254.05362 71.0 71
  259.05823 20.0 20
  271.04303 24.0 24
  271.05981 90.0 90
  271.06744 186.0 186
  272.07224 12.0 12
  274.02304 19.0 19
  274.03439 63.0 63
  274.04678 44.0 44
  275.05438 16.0 16
  278.93176 17.0 17
  287.05518 17.0 17
  288.65414 15.0 15
  288.67999 13.0 13
  289.01987 25.0 25
  289.06805 1000.0 999
  289.4389 15.0 15
  289.47348 14.0 14
  290.06186 79.0 79
  290.07904 120.0 120
  290.1496 19.0 19
  291.0639 13.0 13
  291.08997 25.0 25
  291.69162 11.0 11
  291.79666 11.0 11
  292.07602 11.0 11
//