ACCESSION: MSBNK-RIKEN-PR302202
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$SPLASH: splash10-004j-0029000000-19344fef59ba5a4173c8
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  85.02814 5.0 5
  137.01872 5.0 5
  137.02779 14.0 14
  138.01727 6.0 6
  176.07877 6.0 6
  177.05376 5.0 5
  217.03697 9.0 9
  217.04626 44.0 44
  217.06628 7.0 7
  219.02397 11.0 11
  229.04805 6.0 6
  231.03558 5.0 5
  231.0574 5.0 5
  236.07047 6.0 6
  243.0284 50.0 50
  244.03795 21.0 21
  259.0607 30.0 30
  260.07022 8.0 8
  261.0332 7.0 7
  272.05737 9.0 9
  283.05801 6.0 6
  287.04416 24.0 24
  287.05734 22.0 22
  288.052 6.0 6
  297.07516 5.0 5
  297.08493 7.0 7
  298.5976 8.0 8
  298.99384 10.0 10
  299.00818 15.0 15
  299.05481 730.0 729
  300.05939 177.0 177
  300.07382 49.0 49
  301.05432 23.0 23
  301.06754 53.0 53
  311.0538 122.0 122
  312.04727 10.0 10
  312.06247 9.0 9
  312.07498 5.0 5
  313.0712 125.0 125
  314.06601 5.0 5
  314.07834 19.0 19
  323.05551 6.0 6
  324.06833 35.0 35
  325.05725 7.0 7
  325.07269 27.0 27
  327.03122 10.0 10
  327.04263 34.0 34
  327.07584 13.0 13
  328.08975 9.0 9
  328.98453 7.0 7
  329.01181 20.0 20
  329.06512 1000.0 999
  330.00824 6.0 6
  330.03912 8.0 8
  330.06793 198.0 198
  331.02713 6.0 6
  331.07605 25.0 25
  337.06348 7.0 7
  339.04211 33.0 33
  339.08417 282.0 282
  340.04462 6.0 6
  340.0607 25.0 25
  340.08719 36.0 36
  341.06393 56.0 56
  341.07748 29.0 29
  342.06717 6.0 6
  343.06589 15.0 15
  343.08795 10.0 10
  344.08276 6.0 6
  349.31226 7.0 7
  351.05032 7.0 7
  351.08078 10.0 10
  351.09766 10.0 10
  353.06506 301.0 301
  354.06815 52.0 52
  354.09045 8.0 8
  355.07666 13.0 13
  359.07211 100.0 100
  359.09494 9.0 9
  360.07117 18.0 18
  360.08511 12.0 12
  365.06885 34.0 34
  366.07016 10.0 10
  367.0737 34.0 34
  367.08691 56.0 56
  368.0658 6.0 6
  368.08038 22.0 22
  368.09708 10.0 10
  368.95721 5.0 5
  369.08994 6.0 6
  371.0748 13.0 13
  377.05817 6.0 6
  378.06241 6.0 6
  383.0256 6.0 6
  383.07538 129.0 129
  384.06522 8.0 8
  384.08215 20.0 20
  387.08859 5.0 5
  395.05582 21.0 21
  395.07751 80.0 80
  396.07025 12.0 12
  396.08621 9.0 9
  397.08762 8.0 8
  404.65979 5.0 5
  413.02621 6.0 6
  413.0824 181.0 181
  414.08859 44.0 44
  415.08029 5.0 5
  431.06979 8.0 8
  431.08316 24.0 24
  431.10278 17.0 17
  432.09085 7.0 7
//