ACCESSION: MSBNK-RIKEN-PR305524
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$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$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
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.594683
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 447.09328504783

PK$SPLASH: splash10-002b-0049500000-e1963ad559291b3d01ac
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  109.02572 6.0 6
  117.03571 6.0 6
  125.02348 6.0 6
  133.02428 13.0 13
  134.02991 5.0 5
  134.04192 9.0 9
  145.03427 10.0 10
  147.04295 9.0 9
  156.0479 6.0 6
  161.02437 16.0 16
  162.99846 7.0 7
  163.00504 17.0 17
  163.03532 8.0 8
  165.01205 15.0 15
  176.01907 6.0 6
  176.03795 5.0 5
  179.06776 8.0 8
  185.01448 6.0 6
  191.02722 6.0 6
  196.06372 6.0 6
  196.86807 8.0 8
  197.07236 8.0 8
  199.03992 29.0 29
  199.07758 10.0 10
  201.01964 8.0 8
  203.03426 15.0 15
  211.03712 13.0 13
  214.01613 6.0 6
  216.0477 5.0 5
  217.05666 6.0 6
  223.08556 5.0 5
  226.02499 10.0 10
  227.03221 19.0 19
  227.06259 9.0 9
  227.70491 6.0 6
  228.74249 6.0 6
  231.05444 5.0 5
  239.03052 5.0 5
  240.10167 6.0 6
  241.03706 15.0 15
  241.05042 8.0 8
  243.0309 11.0 11
  251.02156 6.0 6
  251.03444 6.0 6
  253.04047 11.0 11
  253.05705 13.0 13
  255.02913 11.0 11
  255.06166 13.0 13
  256.02869 6.0 6
  257.04166 10.0 10
  257.4689 10.0 10
  265.06522 7.0 7
  267.03821 6.0 6
  267.10846 9.0 9
  268.02853 9.0 9
  269.04025 29.0 29
  269.05118 13.0 13
  270.03772 17.0 17
  271.05133 15.0 15
  281.03885 6.0 6
  282.04639 5.0 5
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  284.03329 49.0 49
  284.06543 9.0 9
  285.03894 95.0 95
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  286.04495 22.0 22
  296.02509 8.0 8
  297.03683 187.0 187
  298.03918 45.0 45
  298.04965 135.0 135
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  300.05624 66.0 66
  300.08524 8.0 8
  309.02039 5.0 5
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  313.02618 35.0 35
  313.03842 14.0 14
  313.07394 7.0 7
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  325.03348 23.0 23
  326.04034 10.0 10
  327.04874 743.0 742
  328.05298 127.0 127
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  339.05197 90.0 90
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  341.07672 18.0 18
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  358.06485 109.0 109
  359.0654 40.0 40
  369.04999 5.0 5
  369.0614 15.0 15
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  381.06204 18.0 18
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  405.68842 5.0 5
  410.0607 6.0 6
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  429.07629 50.0 50
  429.09503 21.0 21
  430.09167 22.0 22
  442.0658 8.0 8
  445.07639 40.0 40
  446.08276 80.0 80
  447.09174 1000.0 999
  447.14334 6.0 6
//