ACCESSION: MSBNK-RIKEN-PR305772
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$SPLASH: splash10-004j-0039200000-f097d252a3b5c7de4591
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  91.05297 6.0 6
  125.02364 11.0 11
  131.04898 10.0 10
  133.02893 43.0 43
  134.03856 8.0 8
  149.02237 8.0 8
  149.02798 5.0 5
  151.00639 9.0 9
  156.05704 5.0 5
  161.0238 20.0 20
  163.00546 9.0 9
  163.03946 10.0 10
  165.01817 7.0 7
  171.07658 6.0 6
  173.0192 5.0 5
  193.01561 6.0 6
  193.84756 7.0 7
  198.02336 5.0 5
  200.05054 6.0 6
  201.01324 8.0 8
  212.04247 6.0 6
  213.05035 9.0 9
  220.71983 7.0 7
  225.06017 8.0 8
  237.06511 5.0 5
  240.03445 8.0 8
  241.04782 10.0 10
  253.04572 5.0 5
  255.0713 5.0 5
  259.05383 6.0 6
  271.05099 6.0 6
  271.94226 7.0 7
  279.03729 9.0 9
  279.87329 5.0 5
  284.01352 9.0 9
  284.02649 30.0 30
  284.03903 41.0 41
  285.03995 87.0 87
  297.0394 165.0 165
  298.03415 31.0 31
  298.04657 74.0 74
  299.05252 143.0 143
  299.07281 10.0 10
  300.05969 20.0 20
  301.05081 9.0 9
  311.04987 12.0 12
  312.02722 6.0 6
  313.02957 9.0 9
  313.04263 6.0 6
  326.04205 5.0 5
  327.04968 1000.0 999
  327.08145 9.0 9
  328.05545 191.0 191
  329.05161 41.0 41
  330.06253 7.0 7
  339.03937 6.0 6
  339.0553 11.0 11
  340.04791 5.0 5
  341.05112 7.0 7
  342.0647 6.0 6
  357.05841 286.0 286
  358.06104 56.0 56
  358.07779 10.0 10
  359.06287 8.0 8
  369.06201 43.0 43
  418.08054 5.0 5
  419.07935 7.0 7
  445.05225 6.0 6
  445.07108 15.0 15
  445.09546 5.0 5
  446.07556 28.0 28
  447.09283 419.0 419
//