ACCESSION: MSBNK-RIKEN-PR301996
RECORD_TITLE: Luteolin-6-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$NAME: Luteolin-6-C-glucoside
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-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 3.591883
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$SPLASH: splash10-004j-0039000000-e31a35d119e65891f060
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  85.03168 8.0 8
  137.01929 11.0 11
  165.01198 24.0 24
  165.02107 6.0 6
  167.03409 6.0 6
  175.02788 10.0 10
  188.20436 5.0 5
  189.00694 8.0 8
  189.01825 5.0 5
  210.41663 5.0 5
  215.02716 10.0 10
  220.0307 7.0 7
  242.24553 7.0 7
  243.0847 6.0 6
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  282.06595 6.0 6
  283.05237 10.0 10
  283.06015 17.0 17
  284.05832 11.0 11
  286.02151 6.0 6
  286.03671 12.0 12
  286.05856 7.0 7
  287.05389 62.0 62
  287.06857 20.0 20
  288.05692 15.0 15
  296.07724 5.0 5
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  299.02414 28.0 28
  299.05676 1000.0 999
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  300.06183 182.0 182
  301.06342 50.0 50
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  311.06485 28.0 28
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  313.05713 9.0 9
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  321.09131 5.0 5
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  339.10284 49.0 49
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  341.09775 13.0 13
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  377.06915 193.0 193
  378.06995 34.0 34
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  395.05792 20.0 20
  395.07901 41.0 41
  395.09503 28.0 28
  396.08017 13.0 13
  397.06479 8.0 8
  397.08154 7.0 7
  413.08337 10.0 10
//