ACCESSION: MSBNK-RIKEN-PR305797
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$SPLASH: splash10-004i-0149200000-6abb7a892e48fdf1e841
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  121.03223 7.0 7
  129.03484 6.0 6
  133.02469 13.0 13
  143.04944 10.0 10
  145.02763 10.0 10
  148.01517 6.0 6
  148.02248 6.0 6
  149.0278 21.0 21
  151.00305 10.0 10
  162.02643 5.0 5
  163.0448 9.0 9
  165.01123 14.0 14
  165.07323 6.0 6
  166.02084 6.0 6
  175.04062 11.0 11
  177.01866 9.0 9
  190.99573 9.0 9
  192.05847 8.0 8
  193.00752 9.0 9
  193.99519 5.0 5
  194.02434 6.0 6
  195.05862 6.0 6
  202.43051 7.0 7
  203.03513 10.0 10
  211.03735 8.0 8
  213.05513 9.0 9
  215.05911 6.0 6
  224.05138 5.0 5
  227.04138 12.0 12
  229.05507 6.0 6
  230.01714 11.0 11
  231.08038 5.0 5
  238.07092 7.0 7
  239.03157 9.0 9
  240.03787 11.0 11
  251.03487 10.0 10
  251.05832 6.0 6
  257.0563 7.0 7
  265.05869 5.0 5
  267.06821 5.0 5
  269.03912 5.0 5
  269.05219 18.0 18
  278.56506 6.0 6
  281.0416 9.0 9
  284.02634 41.0 41
  284.03751 39.0 39
  285.03052 23.0 23
  285.04166 55.0 55
  286.03488 11.0 11
  296.0304 5.0 5
  297.04111 139.0 139
  298.03976 56.0 56
  298.05328 82.0 82
  299.05078 75.0 75
  299.06427 78.0 78
  300.04526 9.0 9
  300.05371 24.0 24
  300.08197 6.0 6
  311.05405 34.0 34
  312.0563 10.0 10
  312.51974 9.0 9
  313.02567 7.0 7
  315.5488 7.0 7
  325.02914 9.0 9
  326.02234 6.0 6
  327.05084 1000.0 999
  327.0882 6.0 6
  328.05173 199.0 199
  329.05038 23.0 23
  329.06854 14.0 14
  339.04236 12.0 12
  357.06152 242.0 242
  358.06418 42.0 42
  359.05063 7.0 7
  359.06332 13.0 13
  369.05829 17.0 17
  370.06601 7.0 7
  445.07303 18.0 18
  446.08017 43.0 43
  447.09384 385.0 385
//