ACCESSION: MSBNK-RIKEN-PR302446
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$SPLASH: splash10-01p9-0790000000-1a041207e49250c2824b
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  85.02824 43.0 43
  85.65756 12.0 12
  97.01846 18.0 18
  99.04464 11.0 11
  107.01176 25.0 25
  125.0259 20.0 20
  133.02937 26.0 26
  139.04384 13.0 13
  145.03133 15.0 15
  146.0246 33.0 33
  152.99236 10.0 10
  153.0182 301.0 301
  153.03004 29.0 29
  154.02075 28.0 28
  161.02185 13.0 13
  162.99905 31.0 31
  163.02812 59.0 59
  163.03946 668.0 667
  163.05867 13.0 13
  163.24045 19.0 19
  164.04262 38.0 38
  165.02902 18.0 18
  166.1566 13.0 13
  179.02956 151.0 151
  180.03587 26.0 26
  180.75595 18.0 18
  189.05887 20.0 20
  195.0173 18.0 18
  195.03043 33.0 33
  197.06595 42.0 42
  225.0549 67.0 67
  225.06461 41.0 41
  226.06503 15.0 15
  229.0477 15.0 15
  229.0768 24.0 24
  243.05571 37.0 37
  243.06773 18.0 18
  244.07185 12.0 12
  247.91675 10.0 10
  248.22267 13.0 13
  253.0484 90.0 90
  253.05931 16.0 16
  254.05017 21.0 21
  261.04004 11.0 11
  271.01611 10.0 10
  271.03391 11.0 11
  271.05746 157.0 157
  271.06714 213.0 213
  272.0481 15.0 15
  272.06741 41.0 41
  273.06784 10.0 10
  274.04877 24.0 24
  283.06671 27.0 27
  288.06186 15.0 15
  288.62747 19.0 19
  289.07126 1000.0 999
  290.07047 68.0 68
  290.0835 57.0 57
  291.05804 22.0 22
  291.08057 40.0 40
  301.06995 11.0 11
  302.07706 11.0 11
  412.39319 18.0 18
//