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MassBank Record: MSBNK-RIKEN_NPDepo-NGA05040

Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA05040
RECORD_TITLE: Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0002090000-b4f3768e52a6f63e19fd
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  366.2 1.37 1
  366.3 2.59 2
  366.4 5.07 5
  366.5 9.46 9
  366.6 15.47 15
  366.7 21.58 21
  366.8 26.43 26
  366.9 30.03 29
  367.0 33.12 33
  367.1 35.39 35
  367.2 34.99 34
  367.3 30.11 30
  367.4 21.09 21
  367.5 10.89 10
  367.6 3.51 3
  408.4 2.21 2
  408.5 3.92 3
  408.6 6.24 6
  408.7 8.68 8
  408.8 10.52 10
  408.9 11.24 11
  409.0 11.11 11
  409.1 10.94 10
  409.2 10.88 10
  409.3 9.99 9
  409.4 7.4 7
  409.5 3.87 3
  512.1 1.73 1
  512.2 3.81 3
  512.3 8.0 7
  512.4 15.28 15
  512.5 26.45 26
  512.6 41.84 41
  512.7 60.53 60
  512.8 79.39 79
  512.9 93.66 93
  513.0 99.99 99
  513.1 99.53 99
  513.2 95.83 95
  513.3 88.44 88
  513.4 72.07 71
  513.5 45.45 45
  513.6 17.58 17
  513.7 1.42 1
  528.3 2.12 2
  528.4 3.88 3
  528.5 6.71 6
  528.6 9.96 9
  528.7 12.09 12
  528.8 12.16 12
  528.9 11.18 11
  529.0 11.03 11
  529.1 12.06 12
  529.2 12.54 12
  529.3 10.73 10
  529.4 6.89 6
  529.5 3.01 3
//

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