ACCESSION: MSBNK-RIKEN-PR305536
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$SPLASH: splash10-002b-0049500000-48410a0aa9511a2f9b39
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  57.33367 5.0 5
  119.01207 8.0 8
  122.04093 7.0 7
  133.02602 44.0 44
  133.03123 25.0 25
  134.03358 12.0 12
  148.01675 5.0 5
  149.02007 6.0 6
  161.02641 8.0 8
  162.02716 5.0 5
  163.00052 18.0 18
  163.0441 12.0 12
  165.01524 11.0 11
  170.99709 7.0 7
  175.04005 16.0 16
  176.01347 5.0 5
  177.01665 6.0 6
  179.03934 5.0 5
  191.03679 6.0 6
  193.01682 11.0 11
  199.74927 6.0 6
  200.05157 8.0 8
  201.01161 5.0 5
  201.01729 13.0 13
  211.07845 7.0 7
  224.04712 5.0 5
  225.04831 12.0 12
  228.0443 5.0 5
  229.04781 5.0 5
  233.05043 6.0 6
  239.04324 8.0 8
  239.07039 9.0 9
  240.0497 6.0 6
  241.04713 14.0 14
  243.02419 8.0 8
  243.03415 7.0 7
  243.05891 5.0 5
  250.06653 5.0 5
  253.04938 12.0 12
  255.06506 17.0 17
  263.03922 6.0 6
  267.06796 7.0 7
  269.0484 17.0 17
  270.04755 64.0 64
  271.04788 6.0 6
  281.03708 8.0 8
  283.01834 8.0 8
  284.03159 65.0 65
  285.01337 5.0 5
  285.04007 78.0 78
  295.0607 10.0 10
  297.0394 216.0 216
  297.06207 9.0 9
  298.04694 112.0 112
  298.06079 31.0 31
  299.03818 22.0 22
  299.05414 124.0 124
  300.06149 36.0 36
  305.02768 5.0 5
  309.03476 8.0 8
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  311.05197 66.0 66
  311.06216 18.0 18
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  316.11765 8.0 8
  322.03781 5.0 5
  324.01688 15.0 15
  324.03156 18.0 18
  325.03394 20.0 20
  326.04181 9.0 9
  327.04855 695.0 694
  328.05093 189.0 189
  328.07281 10.0 10
  329.05087 34.0 34
  329.06711 6.0 6
  339.05438 76.0 76
  340.05573 16.0 16
  341.04065 5.0 5
  341.06799 7.0 7
  351.04431 8.0 8
  357.06091 497.0 497
  357.11374 7.0 7
  357.1644 8.0 8
  358.06357 129.0 129
  358.54007 6.0 6
  369.05737 37.0 37
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  381.06354 8.0 8
  387.07596 5.0 5
  393.0535 8.0 8
  399.07208 5.0 5
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  429.078 38.0 38
  429.10327 13.0 13
  430.07834 16.0 16
  445.06958 17.0 17
  446.07654 62.0 62
  447.09055 1000.0 999
//