ACCESSION: MSBNK-Univ_Toyama-TY000210
RECORD_TITLE: Icariin; LC-ESI-ITTOF; MS2; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Icariin
CH$NAME: 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₃₃H₄₀O₁₅
CH$EXACT_MASS: 676.236721
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
CH$IUPAC: InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
CH$LINK: CAS 489-32-7
CH$LINK: CHEMSPIDER 4477421
CH$LINK: COMPTOX DTXSID00964133
CH$LINK: INCHIKEY TZJALUIVHRYQQB-XLRXWWTNSA-N
CH$LINK: NIKKAJI J15.942E
CH$LINK: PUBCHEM CID:5318997
CH$LINK: ZINC ZINC03960893

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 14.788817 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 513.181000
MS$FOCUSED_ION: PRECURSOR_M/Z 735.248800

PK$SPLASH: splash10-03di-0002090000-fb401bd05924a2adc7e2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  279.029600 15976.000000 7
  295.048300 18781.000000 9
  296.023000 18034.000000 8
  297.032400 24486.000000 11
  305.085600 17542.000000 8
  308.030000 20894.000000 10
  309.042700 32570.000000 15
  311.056300 40242.000000 19
  312.057000 14507.000000 7
  323.067700 69840.000000 32
  324.087600 13228.000000 6
  351.078400 83284.000000 39
  352.087400 36413.000000 17
  366.108500 350067.000000 162
  367.120500 381808.000000 177
  368.115400 95624.000000 44
  369.111700 12820.000000 6
  409.134100 90018.000000 42
  410.126100 38605.000000 18
  433.131600 33839.000000 16
  451.134400 12713.000000 6
  485.186700 8884.000000 4
  513.181000 2158385.000000 999
  513.376900 33173.000000 15
  513.572900 50948.000000 24
  513.856000 31214.000000 14
  514.182800 1034980.000000 479
  514.379000 14919.000000 7
  514.553300 21605.000000 10
  515.185700 185496.000000 86
  516.189500 14778.000000 7
  675.225500 43420.000000 20
  677.224700 9011.000000 4
//