MassBank Record: TY000210



 Icariin; LC-ESI-ITTOF; MS2; [(M+CH3COOH)-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$NAME: 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one CH$NAME: Icariine CH$NAME: Icariln CH$NAME: Ieariline CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C33H40O15 CH$EXACT_MASS: 676.23672 CH$SMILES: C(C5O)(O)C(C(OC5C)OC(C(=O)1)=C(c(c4)ccc(c4)OC)Oc(c2CC=C(C)C)c(c(cc(OC(O3)C(C(C(C(CO)3)O)O)O)2)O)1)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
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$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$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 //