ACCESSION: MSBNK-RIKEN-PR302563
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$SPLASH: splash10-03e9-0049000000-77fc8df24a7b53df57a9
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  109.03127 9.0 9
  121.01842 8.0 8
  121.02349 22.0 22
  121.0295 7.0 7
  179.03162 7.0 7
  214.05547 6.0 6
  215.02258 5.0 5
  217.04303 35.0 35
  225.28998 6.0 6
  232.04462 6.0 6
  234.93344 5.0 5
  235.07257 7.0 7
  241.05608 6.0 6
  243.02795 63.0 63
  243.06923 17.0 17
  244.04115 6.0 6
  247.06052 5.0 5
  259.04138 7.0 7
  259.05838 36.0 36
  260.06982 6.0 6
  263.07578 6.0 6
  268.07117 5.0 5
  270.05057 11.0 11
  271.05316 14.0 14
  271.07327 6.0 6
  272.0676 18.0 18
  283.02719 24.0 24
  283.05981 782.0 781
  284.0639 277.0 277
  285.0563 14.0 14
  285.07452 30.0 30
  286.0704 9.0 9
  295.03275 8.0 8
  295.04605 21.0 21
  295.06146 78.0 78
  296.04742 7.0 7
  296.06342 21.0 21
  297.07581 123.0 123
  298.08145 37.0 37
  305.08585 6.0 6
  308.06924 23.0 23
  309.03452 7.0 7
  309.0687 38.0 38
  309.08698 12.0 12
  310.07047 10.0 10
  311.02954 8.0 8
  311.04526 18.0 18
  311.05746 56.0 56
  312.06076 21.0 21
  313.02737 13.0 13
  313.04034 21.0 21
  313.07101 1000.0 999
  314.0296 6.0 6
  314.04358 9.0 9
  314.06754 186.0 186
  314.08038 125.0 125
  315.07025 5.0 5
  315.07877 14.0 14
  321.07004 14.0 14
  322.92102 5.0 5
  323.05783 23.0 23
  323.09186 358.0 358
  324.06406 5.0 5
  324.09311 48.0 48
  324.11279 8.0 8
  325.06857 53.0 53
  326.05899 6.0 6
  326.0737 9.0 9
  326.08582 14.0 14
  327.08679 25.0 25
  333.0795 8.0 8
  335.09354 5.0 5
  337.03928 6.0 6
  337.06921 199.0 199
  338.061 17.0 17
  338.07593 40.0 40
  341.05911 5.0 5
  343.07761 38.0 38
  343.09058 20.0 20
  344.07697 7.0 7
  344.09033 9.0 9
  349.07974 12.0 12
  350.07791 7.0 7
  351.07318 39.0 39
  351.08746 86.0 86
  352.08652 12.0 12
  353.04932 6.0 6
  353.98019 6.0 6
  355.061 8.0 8
  355.08694 22.0 22
  356.07556 6.0 6
  356.08929 8.0 8
  361.07495 13.0 13
  367.07846 126.0 126
  367.96533 5.0 5
  368.06857 6.0 6
  368.08679 12.0 12
  369.08798 12.0 12
  379.0715 36.0 36
  379.08261 57.0 57
  380.08557 14.0 14
  381.09036 5.0 5
  397.09067 215.0 215
  398.04507 6.0 6
  398.07474 16.0 16
  398.09518 16.0 16
  399.08963 6.0 6
  415.10416 34.0 34
//