ACCESSION: MSBNK-RIKEN-PR306210
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.964417
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 431.09837034783

PK$SPLASH: splash10-01q9-0149500000-aab66094808c3cdc20fc
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  93.03186 8.0 8
  105.03231 10.0 10
  117.03698 7.0 7
  121.02739 11.0 11
  145.02321 7.0 7
  149.02342 21.0 21
  159.04245 20.0 20
  161.02023 13.0 13
  161.0284 14.0 14
  163.00087 7.0 7
  163.04025 26.0 26
  169.06523 6.0 6
  182.0726 7.0 7
  191.03206 17.0 17
  197.05707 5.0 5
  199.06769 6.0 6
  203.02631 9.0 9
  224.03918 6.0 6
  225.04897 8.0 8
  227.02795 6.0 6
  227.06967 5.0 5
  237.05812 6.0 6
  239.07506 6.0 6
  239.08464 6.0 6
  267.06723 6.0 6
  268.03564 5.0 5
  268.04929 8.0 8
  269.03903 26.0 26
  281.04401 15.0 15
  282.05115 15.0 15
  283.06033 451.0 451
  284.05981 83.0 83
  284.07724 22.0 22
  285.05222 6.0 6
  285.06451 15.0 15
  293.04678 22.0 22
  295.06705 10.0 10
  309.04141 9.0 9
  311.05505 1000.0 999
  311.09512 6.0 6
  312.05801 193.0 193
  313.05518 8.0 8
  313.06845 7.0 7
  323.04053 6.0 6
  323.05667 19.0 19
  324.06311 5.0 5
  341.06586 63.0 63
  342.05795 9.0 9
  342.07672 8.0 8
  353.07486 5.0 5
  431.0968 798.0 797
//