ACCESSION: MSBNK-RIKEN-PR302551
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$SPLASH: splash10-001i-0048900000-2b38b0423b36d218240b
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  121.02493 8.0 8
  121.03277 13.0 13
  165.02042 8.0 8
  211.0665 6.0 6
  213.04922 5.0 5
  217.04834 20.0 20
  243.03622 13.0 13
  255.0742 7.0 7
  256.06729 6.0 6
  256.07715 11.0 11
  261.04639 6.0 6
  271.04794 7.0 7
  271.06281 6.0 6
  283.05899 279.0 279
  284.06415 101.0 101
  284.07782 40.0 40
  285.07031 35.0 35
  286.0726 5.0 5
  295.05664 41.0 41
  296.06754 12.0 12
  297.07666 42.0 42
  298.08206 8.0 8
  308.07651 9.0 9
  309.05539 9.0 9
  309.08005 7.0 7
  311.05042 13.0 13
  313.01688 6.0 6
  313.04849 36.0 36
  313.07034 319.0 319
  314.05661 14.0 14
  314.07468 67.0 67
  315.07089 8.0 8
  321.06805 5.0 5
  323.06561 11.0 11
  323.08417 37.0 37
  323.09622 53.0 53
  325.07733 18.0 18
  325.1077 6.0 6
  327.0787 10.0 10
  327.09222 9.0 9
  337.06979 103.0 103
  337.08203 28.0 28
  338.07495 11.0 11
  343.08124 16.0 16
  343.09192 7.0 7
  344.08063 6.0 6
  349.07297 9.0 9
  351.08914 29.0 29
  361.07281 6.0 6
  367.05258 7.0 7
  367.07883 78.0 78
  368.08624 14.0 14
  379.06174 8.0 8
  379.07895 31.0 31
  380.09036 7.0 7
  381.09915 6.0 6
  397.09402 111.0 111
  398.08252 21.0 21
  398.09955 24.0 24
  399.11008 6.0 6
  400.10272 6.0 6
  415.10159 151.0 151
  416.10724 39.0 39
  416.12177 14.0 14
  417.11572 8.0 8
  433.05231 16.0 16
  433.06976 11.0 11
  433.11166 1000.0 999
  433.1687 5.0 5
//