ACCESSION: MSBNK-RIKEN_NPDepo-NGA03139
RECORD_TITLE: Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-001i-0004090000-e4976f06099b0c4e9400
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  368.3 1.24 1
  368.4 2.64 2
  368.5 4.82 4
  368.6 8.33 8
  368.7 14.44 14
  368.8 24.2 24
  368.9 36.7 36
  369.0 48.3 48
  369.1 54.73 54
  369.2 54.08 54
  369.3 47.04 46
  369.4 35.0 34
  369.5 20.22 20
  369.6 6.96 6
  369.7 0.09 0
  530.2 0.11 0
  530.3 2.18 2
  530.4 6.61 6
  530.5 13.16 13
  530.6 21.29 21
  530.7 31.6 31
  530.8 45.78 45
  530.9 63.95 63
  531.0 82.53 82
  531.1 95.93 95
  531.2 100.0 99
  531.3 92.81 92
  531.4 73.98 73
  531.5 46.89 46
  531.6 20.16 20
  531.7 3.13 3
//