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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)

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$COMPOUND_CLASS: Natural Product; Flavonoid
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//

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