ACCESSION: MSBNK-RIKEN-PR302182
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$SPLASH: splash10-0fba-0029000000-a98f821b09b39eba4993
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  136.99355 7.0 7
  137.02298 42.0 42
  192.03568 8.0 8
  192.04523 6.0 6
  201.01746 9.0 9
  207.07448 5.0 5
  217.04877 53.0 53
  217.05611 25.0 25
  218.05688 7.0 7
  229.0448 6.0 6
  233.04817 7.0 7
  243.0304 50.0 50
  244.02846 11.0 11
  259.06351 20.0 20
  259.07425 9.0 9
  261.02914 6.0 6
  261.04211 13.0 13
  262.06094 7.0 7
  271.06219 16.0 16
  272.0683 8.0 8
  281.04617 5.0 5
  287.05099 31.0 31
  287.06046 35.0 35
  288.05179 6.0 6
  288.06357 5.0 5
  296.04224 7.0 7
  297.06732 7.0 7
  298.97229 7.0 7
  299.00763 10.0 10
  299.05481 779.0 778
  300.06009 266.0 266
  301.03275 8.0 8
  301.06876 23.0 23
  302.05865 7.0 7
  311.01813 7.0 7
  311.05493 144.0 144
  311.08368 5.0 5
  312.04303 11.0 11
  312.06009 24.0 24
  313.04605 6.0 6
  313.0687 122.0 122
  314.06604 7.0 7
  314.07843 11.0 11
  323.05823 20.0 20
  324.04816 12.0 12
  324.06726 38.0 38
  325.06738 47.0 47
  326.06436 18.0 18
  327.05029 59.0 59
  329.01059 6.0 6
  329.0282 13.0 13
  329.06604 1000.0 999
  330.03168 6.0 6
  330.06976 222.0 222
  331.07202 35.0 35
  339.01611 11.0 11
  339.04651 30.0 30
  339.08755 305.0 305
  340.06732 8.0 8
  340.08759 68.0 68
  340.10602 9.0 9
  341.02771 8.0 8
  341.04855 12.0 12
  341.05963 33.0 33
  341.07294 48.0 48
  342.0704 21.0 21
  343.06781 13.0 13
  343.08124 29.0 29
  344.08017 11.0 11
  348.06143 8.0 8
  351.08801 7.0 7
  352.06335 10.0 10
  352.92719 5.0 5
  353.01642 6.0 6
  353.06433 297.0 297
  354.06467 28.0 28
  354.07553 27.0 27
  355.07959 8.0 8
  359.06204 16.0 16
  359.08331 38.0 38
  360.07281 11.0 11
  360.09012 5.0 5
  366.07925 18.0 18
  366.08926 6.0 6
  367.07889 96.0 96
  367.10843 10.0 10
  368.09116 18.0 18
  371.04056 7.0 7
  371.06006 7.0 7
  371.07938 24.0 24
  378.0686 8.0 8
  383.01794 13.0 13
  383.05115 28.0 28
  383.07941 103.0 103
  384.01508 7.0 7
  384.07129 20.0 20
  384.08875 15.0 15
  384.10312 5.0 5
  385.07281 5.0 5
  385.10938 6.0 6
  395.01224 5.0 5
  395.06287 41.0 41
  395.07767 110.0 110
  396.07059 12.0 12
  397.08902 6.0 6
  413.02316 9.0 9
  413.0871 170.0 170
  414.0863 29.0 29
  414.10229 11.0 11
  431.07535 9.0 9
  431.09598 10.0 10
  431.10861 27.0 27
  432.09604 12.0 12
  449.10938 7.0 7
//