MassBank Record: TY000209



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

ACCESSION: TY000209
RECORD_TITLE: Icariin; LC-ESI-ITTOF; MS; [(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$MASS_SPECTROMETRY: MS_TYPE MS AC$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 14.846667 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 735.260200
PK$SPLASH: splash10-000i-0000030900-0027bcd9e221cee723c9 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 367.120500 1012517.000000 38 409.114700 301435.000000 11 513.181000 16952125.000000 643 513.376900 346924.000000 13 513.572900 291817.000000 11 513.856000 257981.000000 10 514.182800 5434957.000000 206 515.185700 759923.000000 29 516.167700 198312.000000 8 529.173100 1949780.000000 74 530.168200 304962.000000 12 531.164400 198312.000000 8 555.170900 198312.000000 8 675.225500 648797.000000 25 705.242200 293081.000000 11 705.727200 252155.000000 10 711.226500 749937.000000 28 735.260200 26355282.000000 999 735.729300 745900.000000 28 736.250700 11059136.000000 419 736.798400 198312.000000 8 737.241900 2470044.000000 94 738.233700 3694791.000000 140 739.226300 1279712.000000 49 740.219400 342361.000000 13 789.216100 13145051.000000 498 789.783100 198312.000000 8 790.215200 5109689.000000 194 791.242100 1174010.000000 45 792.242600 157386.000000 6 940.786300 198312.000000 8 1013.344300 396203.000000 15 1013.833800 354242.000000 13 1014.354000 252155.000000 10 1014.843800 304962.000000 12 1043.358100 399731.000000 15 1043.854800 555661.000000 21 1044.351600 346924.000000 13 1045.842700 252155.000000 10 1189.402000 1196140.000000 45 1190.396500 828367.000000 31 1351.466700 1750608.000000 66 1351.961300 701605.000000 27 1352.456000 1481359.000000 56 1352.986200 346924.000000 13 1353.445700 304962.000000 12 1411.504100 546623.000000 21 1412.515200 252155.000000 10 1413.490500 293081.000000 11 1690.048000 198312.000000 8 1690.522100 198312.000000 8 1691.075300 346924.000000 13 //