ACCESSION: MSBNK-RIKEN_NPDepo-NGA05042
RECORD_TITLE: Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-03di-0000090200-1dfd9aaa9d5f66ca82a2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  366.6 1.81 1
  366.7 3.02 3
  366.8 4.49 4
  366.9 5.74 5
  367.0 6.24 6
  367.1 5.67 5
  367.2 4.22 4
  367.3 2.47 2
  408.5 1.86 1
  408.6 2.98 2
  408.7 4.34 4
  408.8 5.58 5
  408.9 6.01 6
  409.0 5.24 5
  409.1 3.69 3
  512.1 1.32 1
  512.2 2.48 2
  512.3 4.93 4
  512.4 10.03 10
  512.5 19.85 19
  512.6 35.95 35
  512.7 56.84 56
  512.8 77.17 77
  512.9 91.34 91
  513.0 98.14 98
  513.1 100.0 99
  513.2 96.64 96
  513.3 83.16 83
  513.4 57.62 57
  513.5 27.82 27
  513.6 5.99 5
  513.7 0.0 0
  528.6 4.47 4
  528.7 6.04 6
  528.8 8.12 8
  528.9 10.16 10
  529.0 11.44 11
  529.1 11.02 11
  529.2 8.54 8
  529.3 4.94 4
  529.4 1.89 1
  720.3 2.69 2
  720.4 3.76 3
  720.5 5.68 5
  720.6 9.64 9
  720.7 16.16 16
  720.8 23.52 23
  720.9 28.94 28
  721.0 31.64 31
  721.1 33.1 33
  721.2 33.82 33
  721.3 31.56 31
  721.4 24.23 24
  721.5 13.51 13
  721.6 4.1 4
//