ACCESSION: MSBNK-RIKEN-PR302470
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$SPLASH: splash10-01p9-0790000000-84f1bc67ba9f04899dc9
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  69.70273 9.0 9
  79.01858 10.0 10
  80.13322 13.0 13
  81.03273 19.0 19
  85.02936 53.0 53
  85.03273 17.0 17
  135.03322 25.0 25
  135.0401 22.0 22
  145.0179 36.0 36
  145.0312 42.0 42
  146.02446 12.0 12
  147.03308 14.0 14
  150.97354 9.0 9
  152.96919 18.0 18
  153.01733 306.0 306
  154.29518 12.0 12
  155.01288 12.0 12
  162.99615 20.0 20
  163.01373 23.0 23
  163.03955 941.0 940
  164.02887 45.0 45
  164.04491 91.0 91
  173.04056 10.0 10
  179.03439 107.0 107
  196.83493 23.0 23
  197.06 30.0 30
  201.0547 24.0 24
  203.035 22.0 22
  207.04919 19.0 19
  225.05107 14.0 14
  225.67223 24.0 24
  226.05336 15.0 15
  229.05141 28.0 28
  232.07529 18.0 18
  243.05484 17.0 17
  243.06525 35.0 35
  247.0618 16.0 16
  253.01744 14.0 14
  253.04372 13.0 13
  253.05693 73.0 73
  253.06717 21.0 21
  253.17532 12.0 12
  253.81648 12.0 12
  254.04572 10.0 10
  271.0386 13.0 13
  271.05832 340.0 340
  272.0528 13.0 13
  272.06641 51.0 51
  273.0603 20.0 20
  274.03729 45.0 45
  274.0585 68.0 68
  288.99533 10.0 10
  289.03363 17.0 17
  289.04501 69.0 69
  289.07321 1000.0 999
  289.12427 9.0 9
  290.05783 56.0 56
  290.06998 112.0 112
  290.08945 50.0 50
  291.05835 19.0 19
  292.06125 12.0 12
//