ACCESSION: MSBNK-RIKEN-PR302069
RECORD_TITLE: Luteolin-7-O-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$NAME: Luteolin-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY PEFNSGRTCBGNAN-QNDFHXLGSA-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 4.089
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$SPLASH: splash10-000i-0690000000-81109c2cdb0e9744029c
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  54.10856 5.0 5
  64.69094 12.0 12
  67.01851 22.0 22
  68.14404 6.0 6
  68.99776 11.0 11
  107.06041 6.0 6
  109.02804 13.0 13
  111.00773 20.0 20
  111.04115 8.0 8
  112.00649 14.0 14
  117.0335 16.0 16
  125.02269 8.0 8
  125.02937 5.0 5
  128.00357 6.0 6
  135.02628 12.0 12
  135.04271 143.0 143
  135.05196 23.0 23
  135.06177 17.0 17
  136.05176 14.0 14
  137.01234 6.0 6
  137.0249 14.0 14
  137.0312 8.0 8
  137.04684 5.0 5
  138.68929 5.0 5
  139.05914 5.0 5
  144.32521 7.0 7
  147.03925 26.0 26
  149.0271 8.0 8
  152.99298 5.0 5
  153.01772 451.0 451
  153.15013 6.0 6
  154.0191 6.0 6
  155.04041 6.0 6
  155.04893 8.0 8
  157.05536 10.0 10
  159.30193 11.0 11
  161.02209 28.0 28
  161.02875 30.0 30
  161.05989 5.0 5
  167.04797 12.0 12
  171.0437 5.0 5
  179.03798 15.0 15
  183.6422 6.0 6
  185.05559 16.0 16
  185.07245 7.0 7
  186.0517 5.0 5
  189.04753 7.0 7
  190.0697 8.0 8
  195.04868 7.0 7
  196.86909 7.0 7
  199.03964 7.0 7
  201.05302 10.0 10
  202.04361 6.0 6
  202.92775 7.0 7
  203.04756 14.0 14
  213.04807 17.0 17
  213.06161 5.0 5
  213.09004 9.0 9
  219.06625 17.0 17
  223.04298 7.0 7
  227.04248 7.0 7
  229.04909 10.0 10
  240.04001 6.0 6
  241.05051 43.0 43
  242.07318 6.0 6
  243.0383 5.0 5
  244.03299 18.0 18
  245.03683 15.0 15
  246.06865 5.0 5
  258.0546 13.0 13
  269.03653 5.0 5
  270.0383 8.0 8
  270.05844 9.0 9
  286.05884 5.0 5
  286.97424 6.0 6
  287.01898 9.0 9
  287.05539 1000.0 999
  287.20969 10.0 10
  288.05606 117.0 117
  288.07117 26.0 26
  288.10532 6.0 6
  289.0556 21.0 21
  289.06921 19.0 19
//