ACCESSION: MSBNK-RIKEN-PR305548
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$SPLASH: splash10-002b-0049500000-6727cdc7681b1a46fa08
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  109.02788 6.0 6
  133.02145 8.0 8
  133.02882 27.0 27
  134.02985 15.0 15
  134.04041 12.0 12
  135.00784 6.0 6
  149.02299 10.0 10
  162.99706 18.0 18
  163.00954 10.0 10
  163.03748 7.0 7
  165.01593 8.0 8
  167.03146 5.0 5
  169.07741 6.0 6
  175.03989 20.0 20
  187.03387 6.0 6
  187.04318 6.0 6
  191.02991 5.0 5
  192.70697 10.0 10
  198.06085 10.0 10
  199.03929 9.0 9
  201.01448 8.0 8
  213.05746 10.0 10
  218.05429 6.0 6
  221.04091 5.0 5
  224.04759 5.0 5
  225.06042 7.0 7
  227.03137 8.0 8
  229.04561 10.0 10
  239.03757 7.0 7
  240.036 5.0 5
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  243.02455 15.0 15
  252.036 8.0 8
  254.04233 6.0 6
  255.0748 13.0 13
  256.03497 14.0 14
  268.03049 6.0 6
  269.00952 6.0 6
  269.03702 29.0 29
  269.05118 25.0 25
  270.03806 18.0 18
  270.04825 13.0 13
  281.04239 5.0 5
  282.04422 6.0 6
  284.03369 24.0 24
  284.04553 17.0 17
  285.02826 29.0 29
  285.04205 111.0 111
  286.04459 28.0 28
  295.01984 5.0 5
  296.03516 8.0 8
  297.01517 7.0 7
  297.04071 161.0 161
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  298.04675 222.0 222
  299.04321 39.0 39
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  300.05508 22.0 22
  310.05157 10.0 10
  311.01892 6.0 6
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  324.02603 12.0 12
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  327.08578 10.0 10
  328.05362 167.0 167
  328.08496 11.0 11
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  339.04831 68.0 68
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  356.04974 6.0 6
  357.06107 502.0 501
  357.09155 5.0 5
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  359.05472 8.0 8
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  432.0863 6.0 6
  445.07996 9.0 9
  446.07446 55.0 55
  446.0943 25.0 25
  447.09268 1000.0 999
//