ACCESSION: MSBNK-Univ_Toyama-TY000253
RECORD_TITLE: Scoparin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.26, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Scoparin
CH$NAME: Chrysoeriol 8-C-glucoside
CH$NAME: 8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 8-C-beta-D-Glucopyranosylchrysoeriol
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₂H₂₂O₁₁
CH$EXACT_MASS: 462.116211524
CH$SMILES: COC1=C(C=CC(=C1)C2=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$IUPAC: InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
CH$LINK: CAS 301-16-6
CH$LINK: INCHIKEY YXHFXGHAELQJGK-PGPONNFDSA-N
CH$LINK: PUBCHEM CID:20055255

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.872450 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 461.106000

PK$SPLASH: splash10-03di-0001920000-ca550c1985aeb61fe7de
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  298.039500 56645.000000 20
  313.055300 16541.000000 6
  341.063600 618448.000000 222
  341.400900 16541.000000 6
  342.075900 40849.000000 15
  461.106000 2777187.000000 999
  461.312300 48476.000000 17
  461.498100 56239.000000 20
  461.745900 24499.000000 9
  462.117700 723964.000000 260
  463.109800 154547.000000 56
  464.123700 24851.000000 9
  524.099600 20696.000000 7
  575.112700 666855.000000 240
  575.527600 19322.000000 7
  576.104100 219180.000000 79
  577.119400 48476.000000 17
  923.220600 215624.000000 78
  924.242800 98370.000000 35
  925.236400 20696.000000 7
  946.165900 15809.000000 6
//