ACCESSION: MSBNK-RIKEN-PR306258
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$SPLASH: splash10-03e9-0149400000-7007349eb395dd8f44bb
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  77.038 5.0 5
  117.03697 14.0 14
  119.04906 7.0 7
  121.0256 9.0 9
  121.03123 6.0 6
  135.04668 9.0 9
  149.02278 11.0 11
  159.04929 8.0 8
  161.01782 9.0 9
  163.03932 27.0 27
  164.04018 6.0 6
  165.02072 8.0 8
  173.05777 5.0 5
  179.02794 9.0 9
  179.03476 8.0 8
  180.05411 5.0 5
  183.04428 8.0 8
  191.02313 10.0 10
  203.03656 14.0 14
  211.07202 9.0 9
  213.0592 7.0 7
  222.07314 5.0 5
  239.07561 9.0 9
  240.07632 8.0 8
  243.06102 5.0 5
  255.06396 7.0 7
  268.03381 13.0 13
  269.03891 16.0 16
  269.04999 13.0 13
  281.04779 22.0 22
  283.06018 443.0 443
  284.06506 82.0 82
  285.06714 12.0 12
  293.05154 5.0 5
  309.04501 5.0 5
  311.05435 1000.0 999
  312.05853 179.0 179
  313.05075 8.0 8
  313.06451 18.0 18
  323.05035 32.0 32
  323.06711 15.0 15
  341.06818 69.0 69
  342.06708 17.0 17
  353.06149 5.0 5
  431.09726 728.0 727
//