ACCESSION: MSBNK-RIKEN-PR302192
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$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
CH$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/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-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 3.715683
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$SPLASH: splash10-0002-0017900000-919a9d8fff0abc1d029d
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  137.02441 26.0 26
  165.02043 11.0 11
  217.05066 19.0 19
  218.05998 8.0 8
  237.63312 7.0 7
  243.03479 7.0 7
  243.0634 10.0 10
  259.06549 12.0 12
  269.05542 7.0 7
  272.06223 17.0 17
  299.05511 221.0 221
  300.03653 6.0 6
  300.06342 123.0 123
  301.07166 21.0 21
  311.02621 5.0 5
  311.05756 41.0 41
  313.06754 45.0 45
  313.08643 8.0 8
  314.07361 8.0 8
  325.07101 10.0 10
  327.04245 10.0 10
  327.09708 7.0 7
  329.05841 97.0 97
  329.06921 200.0 200
  330.06378 40.0 40
  330.07489 15.0 15
  339.05051 10.0 10
  339.07516 31.0 31
  339.09067 61.0 61
  340.05762 6.0 6
  340.08426 17.0 17
  341.05911 7.0 7
  341.07855 6.0 6
  342.06787 5.0 5
  353.0387 8.0 8
  353.06097 44.0 44
  353.07425 50.0 50
  353.08386 15.0 15
  354.07117 7.0 7
  354.09668 6.0 6
  359.07834 28.0 28
  365.05716 5.0 5
  367.08197 40.0 40
  371.08798 7.0 7
  383.07431 80.0 80
  384.08069 24.0 24
  395.07236 48.0 48
  395.10367 6.0 6
  396.07852 5.0 5
  413.05307 7.0 7
  413.07767 49.0 49
  413.0932 74.0 74
  414.08722 23.0 23
  415.09872 5.0 5
  431.09943 173.0 173
  432.09399 18.0 18
  432.11343 16.0 16
  433.10175 6.0 6
  447.08411 6.0 6
  449.04971 20.0 20
  449.10913 1000.0 999
//