ACCESSION: MSBNK-RIKEN-PR302575
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$SPLASH: splash10-001i-0058900000-9bf54dafb21aa5489c20
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  121.02491 17.0 17
  189.05351 7.0 7
  191.02972 6.0 6
  213.04878 13.0 13
  217.0536 15.0 15
  243.03101 12.0 12
  243.06361 6.0 6
  255.06163 6.0 6
  256.06635 9.0 9
  256.07941 5.0 5
  270.04865 7.0 7
  283.04242 26.0 26
  283.06015 233.0 233
  284.01703 6.0 6
  284.06628 151.0 151
  284.07767 39.0 39
  285.06873 19.0 19
  286.06992 8.0 8
  295.05411 33.0 33
  295.07294 15.0 15
  296.05606 6.0 6
  296.0701 11.0 11
  297.06946 22.0 22
  297.08102 20.0 20
  298.07458 12.0 12
  308.06607 7.0 7
  309.06738 9.0 9
  311.04971 5.0 5
  311.06567 5.0 5
  313.02991 8.0 8
  313.0701 350.0 350
  314.06781 25.0 25
  314.07959 31.0 31
  315.07416 17.0 17
  315.0986 5.0 5
  323.09534 63.0 63
  324.08844 11.0 11
  324.10385 6.0 6
  325.05368 6.0 6
  325.06799 10.0 10
  327.08896 14.0 14
  337.06564 78.0 78
  337.07556 56.0 56
  338.06204 5.0 5
  338.07687 10.0 10
  343.08066 39.0 39
  344.08694 7.0 7
  351.05884 5.0 5
  351.0871 28.0 28
  351.09946 8.0 8
  355.08594 6.0 6
  367.06161 18.0 18
  367.08411 74.0 74
  367.10425 7.0 7
  368.06943 9.0 9
  368.08554 5.0 5
  379.06451 13.0 13
  379.08887 45.0 45
  397.07547 45.0 45
  397.09274 103.0 103
  398.0881 23.0 23
  398.10324 11.0 11
  399.10416 7.0 7
  415.09122 83.0 83
  415.11093 86.0 86
  416.08066 11.0 11
  416.10678 24.0 24
  417.13263 8.0 8
  433.112 1000.0 999
//