ACCESSION: MSBNK-RIKEN_NPDepo-NGA05039
RECORD_TITLE: Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-02t9-0009080000-c669139b2b8daba4dd2c
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  365.5 1.82 1
  365.6 3.55 3
  365.7 5.84 5
  365.8 7.75 7
  365.9 8.11 8
  366.0 6.63 6
  366.3 3.77 3
  366.4 6.86 6
  366.5 14.76 14
  366.6 29.74 29
  366.7 50.19 50
  366.8 70.41 70
  366.9 85.65 85
  367.0 95.36 95
  367.1 99.99 99
  367.2 96.77 96
  367.3 81.55 81
  367.4 55.23 55
  367.5 26.35 26
  367.6 5.85 5
  367.7 0.0 0
  408.4 2.71 2
  408.5 4.29 4
  408.6 6.3 6
  408.7 8.21 8
  408.8 9.54 9
  408.9 10.29 10
  409.0 10.64 10
  409.1 10.34 10
  409.2 8.94 8
  409.3 6.47 6
  409.4 3.68 3
  512.0 1.25 1
  512.1 2.62 2
  512.2 5.55 5
  512.3 10.62 10
  512.4 17.48 17
  512.5 25.36 25
  512.6 34.76 34
  512.7 47.31 47
  512.8 62.36 62
  512.9 75.61 75
  513.0 83.48 83
  513.1 86.45 86
  513.2 84.82 84
  513.3 74.62 74
  513.4 53.17 53
  513.5 26.69 26
  513.6 6.37 6
  513.7 0.05 0
//