ACCESSION: MSBNK-RIKEN_NPDepo-NGA03140
RECORD_TITLE: Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans

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$COMPOUND_CLASS: Flavonoids
CH$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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-20227c5e8aa2b7f526be
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  368.3 1.44 1
  368.4 3.79 3
  368.5 8.14 8
  368.6 15.19 15
  368.7 26.33 26
  368.8 42.88 42
  368.9 63.63 63
  369.0 83.67 83
  369.1 97.02 96
  369.2 100.0 99
  369.3 91.24 91
  369.4 70.92 70
  369.5 43.08 43
  369.6 16.75 16
  369.7 1.3 1
  530.7 2.38 2
  530.8 3.69 3
  530.9 5.4 5
  531.0 6.99 6
  531.1 7.96 7
  531.2 8.17 8
  531.3 7.62 7
  531.4 6.25 6
  531.5 4.15 4
  531.6 1.93 1
//