MassBank Record: TY000207



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

ACCESSION: TY000207
RECORD_TITLE: Icariin; LC-ESI-ITTOF; MS2; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: 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 POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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 15.305300 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 369.138400 MS$FOCUSED_ION: PRECURSOR_M/Z 677.238600
PK$SPLASH: splash10-02t9-0009000000-978375ea081cb337b075 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 243.067900 90288.000000 8 267.080100 71112.000000 7 301.077800 133411.000000 12 313.066800 8503782.000000 791 313.236900 146293.000000 14 313.373000 191120.000000 18 313.611200 162148.000000 15 314.070800 349421.000000 33 325.064700 71181.000000 7 361.095900 62147.000000 6 369.138400 10733525.000000 999 369.470800 291824.000000 27 369.711000 119050.000000 11 370.136100 2221334.000000 207 531.174400 1760402.000000 164 531.595300 79785.000000 7 532.193700 576608.000000 54 //