ACCESSION: MSBNK-RIKEN-PR302162
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$SPLASH: splash10-004j-0029000000-c9e86612f1da27a51238
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  137.01973 16.0 16
  165.02225 7.0 7
  177.04362 6.0 6
  203.02469 5.0 5
  215.03644 9.0 9
  217.03841 8.0 8
  217.04965 36.0 36
  217.06227 5.0 5
  218.05885 10.0 10
  219.02971 10.0 10
  233.0462 17.0 17
  235.06628 7.0 7
  241.05125 8.0 8
  243.03008 76.0 76
  243.04936 5.0 5
  254.87396 7.0 7
  259.05914 30.0 30
  286.04391 6.0 6
  287.04428 6.0 6
  287.0593 20.0 20
  290.05563 5.0 5
  296.07642 5.0 5
  299.00024 9.0 9
  299.02151 19.0 19
  299.05322 667.0 666
  300.03677 20.0 20
  300.05954 248.0 248
  301.06686 22.0 22
  311.02954 14.0 14
  311.04355 44.0 44
  311.05887 72.0 72
  312.05756 10.0 10
  313.05884 26.0 26
  313.07523 81.0 81
  323.05365 11.0 11
  324.05399 22.0 22
  324.08154 7.0 7
  325.04437 7.0 7
  325.05948 29.0 29
  325.07779 24.0 24
  327.04922 26.0 26
  328.04031 9.0 9
  328.06503 10.0 10
  328.93643 5.0 5
  329.00903 6.0 6
  329.06534 1000.0 999
  330.05179 42.0 42
  330.06586 100.0 100
  330.08154 36.0 36
  331.06174 7.0 7
  331.07578 23.0 23
  338.07883 7.0 7
  339.02881 8.0 8
  339.05344 41.0 41
  339.09033 275.0 275
  340.08835 33.0 33
  341.03967 10.0 10
  341.06561 28.0 28
  342.05463 7.0 7
  343.04956 5.0 5
  343.06915 11.0 11
  343.08289 6.0 6
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  353.01907 5.0 5
  353.03613 16.0 16
  353.06479 237.0 237
  354.06406 46.0 46
  354.08255 25.0 25
  355.0593 8.0 8
  355.08423 19.0 19
  358.06198 7.0 7
  359.07401 56.0 56
  359.09613 6.0 6
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  360.08121 10.0 10
  365.04312 7.0 7
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  367.07529 48.0 48
  367.08728 60.0 60
  367.10846 5.0 5
  368.06885 7.0 7
  368.08511 16.0 16
  369.06714 5.0 5
  371.07144 27.0 27
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  383.03674 7.0 7
  383.06839 63.0 63
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  384.05896 8.0 8
  384.0802 13.0 13
  385.07242 7.0 7
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  395.09674 20.0 20
  396.05499 6.0 6
  396.07614 10.0 10
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  413.09644 71.0 71
  413.23679 9.0 9
  414.03607 9.0 9
  414.0827 20.0 20
  414.09473 41.0 41
  414.11176 6.0 6
  431.07022 8.0 8
  431.09033 32.0 32
  431.37524 7.0 7
  432.12256 6.0 6
//