ACCESSION: MSBNK-RIKEN-PR305821
RECORD_TITLE: Luteolin-8-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$NAME: Luteolin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2
CH$LINK: INCHIKEY PLAPMLGJVGLZOV-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 3.7038
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$SPLASH: splash10-004i-0039200000-002cc37a3fc6b96d0e5a
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  133.02701 39.0 39
  135.03871 6.0 6
  147.04245 14.0 14
  148.02179 6.0 6
  161.03003 9.0 9
  163.00673 5.0 5
  163.04091 11.0 11
  165.01762 12.0 12
  168.55873 6.0 6
  175.00056 5.0 5
  175.03687 15.0 15
  176.04245 6.0 6
  177.01408 13.0 13
  191.03352 10.0 10
  199.03854 7.0 7
  201.01448 6.0 6
  210.09587 7.0 7
  211.03653 5.0 5
  211.04546 6.0 6
  213.0499 8.0 8
  213.05887 5.0 5
  217.01038 6.0 6
  225.05779 13.0 13
  227.0378 16.0 16
  239.06682 8.0 8
  240.03235 5.0 5
  251.03836 10.0 10
  253.04941 9.0 9
  254.05225 13.0 13
  257.04987 6.0 6
  270.05734 6.0 6
  271.04984 10.0 10
  284.03204 51.0 51
  285.03864 89.0 89
  297.03729 89.0 89
  297.58414 5.0 5
  298.04529 72.0 72
  299.05246 89.0 89
  299.07721 9.0 9
  300.05093 8.0 8
  300.06592 8.0 8
  301.0643 6.0 6
  301.55624 7.0 7
  311.04279 14.0 14
  311.06567 28.0 28
  313.04861 6.0 6
  313.99817 6.0 6
  323.90411 6.0 6
  326.03391 11.0 11
  327.05252 1000.0 999
  328.05322 108.0 108
  329.05154 53.0 53
  339.05353 17.0 17
  341.0563 6.0 6
  357.06168 202.0 202
  358.06439 18.0 18
  358.07553 14.0 14
  359.06891 5.0 5
  367.08304 7.0 7
  369.06705 27.0 27
  370.06894 6.0 6
  417.08954 5.0 5
  419.09637 6.0 6
  429.08655 6.0 6
  445.0762 9.0 9
  445.09695 10.0 10
  446.09122 35.0 35
  447.09436 338.0 338
  447.1217 14.0 14
//