ACCESSION: MSBNK-RIKEN-PR302452
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$SPLASH: splash10-0udj-0900000000-47e87206513845d36ce9
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  69.03598 82.0 82
  77.03824 33.0 33
  79.01583 51.0 51
  79.05134 35.0 35
  81.03481 30.0 30
  89.03616 85.0 85
  97.02793 33.0 33
  107.01551 100.0 100
  112.63838 26.0 26
  117.02514 101.0 101
  117.03712 213.0 213
  117.04418 36.0 36
  118.03957 62.0 62
  121.08852 32.0 32
  123.04656 36.0 36
  125.01593 88.0 88
  125.02676 51.0 51
  127.05103 61.0 61
  133.02831 72.0 72
  134.03302 29.0 29
  135.0403 274.0 274
  135.04703 188.0 188
  136.03358 49.0 49
  136.04729 39.0 39
  141.06773 29.0 29
  145.01172 43.0 43
  145.02715 381.0 381
  145.03784 46.0 46
  146.03017 30.0 30
  151.06013 39.0 39
  152.98471 55.0 55
  153.00096 32.0 32
  153.01775 1000.0 999
  153.47473 25.0 25
  154.0253 38.0 38
  155.02234 35.0 35
  161.028 91.0 91
  163.02538 26.0 26
  163.03694 236.0 236
  163.06148 51.0 51
  164.03603 39.0 39
  164.04453 61.0 61
  169.04799 27.0 27
  190.05789 27.0 27
  197.06061 129.0 129
  205.01073 30.0 30
  207.04832 27.0 27
  225.04889 26.0 26
  235.03172 56.0 56
  243.06584 67.0 67
  253.04704 29.0 29
  303.06812 46.0 46
//