ACCESSION: MSBNK-RIKEN-PR301978
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$SPLASH: splash10-0002-0039400000-cc3c3b4e438828ee11db
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  110.03037 7.0 7
  135.04549 5.0 5
  137.01801 12.0 12
  137.02991 5.0 5
  151.03552 6.0 6
  161.02745 18.0 18
  162.99998 5.0 5
  163.03539 5.0 5
  163.04422 6.0 6
  164.99449 6.0 6
  165.01627 27.0 27
  166.02893 10.0 10
  186.02779 7.0 7
  189.01067 7.0 7
  195.02992 7.0 7
  201.01352 5.0 5
  203.03204 9.0 9
  205.05339 13.0 13
  208.48108 9.0 9
  215.03281 20.0 20
  237.08511 5.0 5
  243.02917 20.0 20
  246.04428 6.0 6
  247.01077 5.0 5
  253.08348 6.0 6
  255.04472 7.0 7
  255.07198 11.0 11
  258.0575 7.0 7
  267.61313 5.0 5
  270.0592 6.0 6
  272.07019 6.0 6
  282.04617 8.0 8
  282.98517 6.0 6
  283.05075 31.0 31
  283.06595 31.0 31
  284.06357 13.0 13
  284.08047 12.0 12
  287.03796 7.0 7
  287.05392 31.0 31
  287.06277 10.0 10
  288.0593 10.0 10
  296.07047 16.0 16
  297.07367 55.0 55
  298.07095 6.0 6
  299.0015 10.0 10
  299.01892 26.0 26
  299.0567 863.0 862
  300.06039 239.0 239
  301.06287 22.0 22
  309.0701 9.0 9
  311.03494 22.0 22
  311.05734 60.0 60
  311.09265 23.0 23
  312.06238 17.0 17
  312.99652 5.0 5
  313.01797 5.0 5
  313.03989 12.0 12
  313.06894 20.0 20
  315.03812 6.0 6
  322.06451 6.0 6
  322.07959 11.0 11
  323.05002 9.0 9
  323.06943 7.0 7
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  324.02774 6.0 6
  324.05621 15.0 15
  324.0679 15.0 15
  325.02856 28.0 28
  325.07263 183.0 183
  326.0611 15.0 15
  326.07523 57.0 57
  327.05191 8.0 8
  327.07895 6.0 6
  329.02628 8.0 8
  329.065 644.0 643
  330.00629 6.0 6
  330.04443 13.0 13
  330.07053 102.0 102
  332.05545 7.0 7
  337.06122 17.0 17
  337.08719 10.0 10
  339.043 7.0 7
  339.06992 18.0 18
  339.09006 138.0 138
  339.48633 8.0 8
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  341.09015 8.0 8
  349.07977 23.0 23
  350.07956 10.0 10
  351.03287 6.0 6
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  353.03433 14.0 14
  353.06458 332.0 332
  353.1004 6.0 6
  354.06793 76.0 76
  358.55453 5.0 5
  365.05783 51.0 51
  365.06943 109.0 109
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  377.02609 8.0 8
  377.06531 103.0 103
  377.09158 13.0 13
  378.06161 39.0 39
  378.08817 8.0 8
  379.07043 7.0 7
  383.07574 188.0 188
  384.06512 19.0 19
  384.07724 23.0 23
  386.08994 6.0 6
  395.03235 7.0 7
  395.06073 65.0 65
  395.08115 118.0 118
  396.07159 18.0 18
  396.08862 44.0 44
  411.04834 5.0 5
  412.5737 6.0 6
  413.01929 6.0 6
  413.08597 202.0 202
  414.06564 11.0 11
  414.08304 22.0 22
  414.09561 18.0 18
  431.06149 5.0 5
  431.09506 179.0 179
  431.10873 68.0 68
  431.56097 6.0 6
  432.09747 42.0 42
  432.11169 25.0 25
  433.09207 20.0 20
  437.64163 7.0 7
  447.09973 5.0 5
  448.10663 5.0 5
  448.95239 6.0 6
  449.05469 22.0 22
  449.10736 1000.0 999
//