ACCESSION: MSBNK-RIKEN-PR302152
RECORD_TITLE: Luteolin-8-C-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$NAME: Luteolin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-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 3.715683
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 449.1078379

PK$SPLASH: splash10-0002-0017900000-f97c4b541958bfcd3601
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  109.02797 5.0 5
  163.03862 5.0 5
  165.0164 13.0 13
  217.04906 12.0 12
  227.05296 6.0 6
  229.05177 6.0 6
  243.03329 14.0 14
  259.06244 15.0 15
  271.05655 13.0 13
  272.05789 5.0 5
  272.06659 5.0 5
  273.07373 9.0 9
  287.05048 18.0 18
  289.06866 6.0 6
  299.05374 204.0 204
  299.08932 6.0 6
  300.03012 6.0 6
  300.05801 106.0 106
  301.06485 12.0 12
  302.07074 13.0 13
  311.05783 68.0 68
  312.05743 7.0 7
  313.05731 12.0 12
  313.07181 37.0 37
  314.06885 8.0 8
  324.05692 10.0 10
  327.03741 16.0 16
  327.05179 10.0 10
  329.02567 6.0 6
  329.06601 315.0 315
  330.04919 12.0 12
  330.06744 56.0 56
  330.07877 26.0 26
  331.06372 13.0 13
  331.09207 5.0 5
  339.03809 9.0 9
  339.05563 9.0 9
  339.08289 24.0 24
  339.09421 8.0 8
  340.09451 20.0 20
  341.0741 23.0 23
  341.10654 11.0 11
  343.08975 6.0 6
  353.06259 68.0 68
  353.07916 13.0 13
  354.07129 20.0 20
  359.07016 9.0 9
  367.07309 28.0 28
  367.08575 32.0 32
  371.07996 12.0 12
  373.18845 5.0 5
  383.07501 86.0 86
  384.07501 20.0 20
  395.06448 22.0 22
  395.08014 35.0 35
  396.07855 14.0 14
  413.04071 5.0 5
  413.06705 19.0 19
  413.08832 104.0 104
  414.07404 9.0 9
  414.09244 24.0 24
  415.08484 11.0 11
  415.10867 10.0 10
  431.06842 16.0 16
  431.09573 169.0 169
  432.0451 6.0 6
  432.07962 8.0 8
  432.10895 43.0 43
  449.01895 5.0 5
  449.04614 11.0 11
  449.10574 1000.0 999
//