ACCESSION: MSBNK-RIKEN-PR302599
RECORD_TITLE: Apigenin-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$NAME: Apigenin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-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 3.96405
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 433.1129233

PK$SPLASH: splash10-001i-0049800000-af2a6013423e36e15a24
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  119.05346 12.0 12
  121.02726 23.0 23
  121.04147 7.0 7
  122.02839 5.0 5
  187.03844 9.0 9
  217.04208 8.0 8
  217.05696 10.0 10
  235.06259 8.0 8
  243.02797 22.0 22
  257.06406 8.0 8
  259.0683 6.0 6
  261.03867 6.0 6
  266.64212 5.0 5
  283.01279 5.0 5
  283.05566 175.0 175
  283.06747 126.0 126
  284.0683 129.0 129
  285.07306 28.0 28
  295.05682 30.0 30
  295.07123 15.0 15
  296.07635 6.0 6
  297.07712 48.0 48
  297.09027 27.0 27
  308.0683 7.0 7
  309.07379 9.0 9
  309.08939 7.0 7
  310.06876 7.0 7
  311.06082 12.0 12
  312.06015 6.0 6
  313.03177 9.0 9
  313.06152 131.0 131
  313.07584 288.0 288
  314.05194 8.0 8
  314.06528 16.0 16
  314.0802 21.0 21
  323.05869 15.0 15
  323.07635 27.0 27
  323.09567 61.0 61
  324.0744 5.0 5
  324.08884 8.0 8
  324.10428 7.0 7
  325.05731 11.0 11
  325.07153 6.0 6
  327.09048 5.0 5
  337.04373 5.0 5
  337.06107 22.0 22
  337.0784 58.0 58
  337.09125 19.0 19
  338.07159 16.0 16
  338.08478 12.0 12
  339.06235 5.0 5
  343.07956 13.0 13
  343.09888 10.0 10
  349.09244 8.0 8
  351.07449 29.0 29
  351.0918 5.0 5
  352.08997 7.0 7
  355.08197 11.0 11
  367.05423 5.0 5
  367.07584 46.0 46
  367.09186 58.0 58
  368.07767 17.0 17
  379.07431 24.0 24
  379.08923 54.0 54
  380.08969 14.0 14
  397.09109 150.0 150
  398.09042 13.0 13
  398.10675 16.0 16
  399.08975 9.0 9
  415.0433 6.0 6
  415.10141 166.0 166
  415.1196 48.0 48
  416.10388 22.0 22
  416.12311 20.0 20
  433.043 9.0 9
  433.05908 7.0 7
  433.11459 1000.0 999
//