ACCESSION: MSBNK-RIKEN-PR301968
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$SPLASH: splash10-0002-0049400000-bb2c5f34d6728a874977
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  103.03757 9.0 9
  109.02501 5.0 5
  133.02771 8.0 8
  137.02725 13.0 13
  137.03212 7.0 7
  162.02888 5.0 5
  163.04413 5.0 5
  165.01904 34.0 34
  166.01939 9.0 9
  175.03568 6.0 6
  177.02275 12.0 12
  187.04057 13.0 13
  188.04651 6.0 6
  192.05984 5.0 5
  203.02873 7.0 7
  212.04346 9.0 9
  214.55327 8.0 8
  215.0361 16.0 16
  229.0139 9.0 9
  229.03554 6.0 6
  243.03008 18.0 18
  243.89632 5.0 5
  244.03615 8.0 8
  245.0372 11.0 11
  245.05261 7.0 7
  245.08479 5.0 5
  247.02039 7.0 7
  250.04643 5.0 5
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  262.33551 5.0 5
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  266.259 5.0 5
  267.06812 5.0 5
  269.04385 22.0 22
  270.06015 11.0 11
  270.08755 8.0 8
  271.06384 7.0 7
  273.0296 8.0 8
  281.04663 11.0 11
  282.78168 6.0 6
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  283.05795 66.0 66
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  287.05399 29.0 29
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  297.07956 36.0 36
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  300.06216 164.0 164
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  449.05463 6.0 6
  449.10727 1000.0 999
//