ACCESSION: MSBNK-RIKEN-PR302046
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$SPLASH: splash10-000i-0590000000-481a696ea7476563e7f7
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  67.0186 33.0 33
  68.99851 14.0 14
  79.01631 6.0 6
  79.05606 8.0 8
  84.45963 6.0 6
  86.79233 7.0 7
  88.48656 6.0 6
  89.03304 7.0 7
  89.04144 18.0 18
  93.03105 6.0 6
  101.11148 12.0 12
  107.04665 6.0 6
  107.05428 7.0 7
  111.0015 7.0 7
  111.00871 25.0 25
  111.04754 6.0 6
  115.0543 9.0 9
  117.03422 48.0 48
  118.03923 7.0 7
  125.02256 11.0 11
  131.04633 11.0 11
  133.03337 8.0 8
  133.06581 6.0 6
  135.02251 13.0 13
  135.04176 139.0 139
  135.64432 6.0 6
  136.04588 5.0 5
  136.98158 7.0 7
  137.02396 59.0 59
  138.02597 7.0 7
  152.99785 16.0 16
  153.01355 175.0 175
  153.02235 209.0 209
  153.03497 12.0 12
  154.0208 37.0 37
  154.03262 8.0 8
  158.01883 7.0 7
  159.24313 9.0 9
  161.01178 8.0 8
  161.02744 65.0 65
  163.02312 8.0 8
  171.04552 7.0 7
  177.01753 7.0 7
  178.05923 6.0 6
  179.02835 7.0 7
  183.04956 8.0 8
  185.04958 13.0 13
  185.06248 20.0 20
  191.06139 7.0 7
  195.05463 7.0 7
  199.77913 7.0 7
  203.03868 6.0 6
  203.07242 7.0 7
  204.03323 6.0 6
  204.05363 5.0 5
  213.04893 25.0 25
  213.06273 6.0 6
  214.0587 12.0 12
  223.04872 10.0 10
  227.03186 17.0 17
  229.05412 8.0 8
  231.06723 5.0 5
  232.0661 6.0 6
  241.02841 7.0 7
  241.04333 45.0 45
  241.05214 30.0 30
  241.06589 29.0 29
  242.0546 9.0 9
  242.06805 8.0 8
  243.05249 13.0 13
  246.04002 6.0 6
  253.10133 8.0 8
  258.05441 23.0 23
  269.04755 24.0 24
  270.04855 7.0 7
  271.0444 6.0 6
  274.04086 12.0 12
  286.04935 5.0 5
  286.06332 7.0 7
  287.00745 17.0 17
  287.02972 17.0 17
  287.05627 1000.0 999
  287.08719 8.0 8
  288.0636 170.0 170
  289.05777 9.0 9
  289.0723 19.0 19
  289.09644 10.0 10
  291.4314 7.0 7
  449.11365 16.0 16
//