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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03137

Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03137
RECORD_TITLE: Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-003r-0001089000-e3295a2063365d4b750e
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  368.5 1.7 1
  368.6 2.66 2
  368.7 3.91 3
  368.8 6.01 6
  368.9 8.87 8
  369.0 11.34 11
  369.1 12.65 12
  369.2 13.04 13
  369.3 12.43 12
  369.4 9.99 9
  369.5 5.79 5
  369.6 1.74 1
  530.1 0.33 0
  530.2 1.69 1
  530.3 4.92 4
  530.4 9.56 9
  530.5 14.76 14
  530.6 21.43 21
  530.7 32.7 32
  530.8 50.3 50
  530.9 70.79 70
  531.0 87.81 87
  531.1 97.63 97
  531.2 100.0 99
  531.3 93.71 93
  531.4 76.0 75
  531.5 48.62 48
  531.6 20.83 20
  531.7 2.98 2
  676.2 0.03 0
  676.3 1.13 1
  676.4 4.83 4
  676.5 11.12 11
  676.6 19.29 19
  676.7 29.79 29
  676.8 44.02 43
  676.9 61.43 61
  677.0 78.06 77
  677.1 89.61 89
  677.2 95.19 95
  677.3 95.91 95
  677.4 89.68 89
  677.5 71.77 71
  677.6 43.33 43
  677.7 15.2 15
  677.8 0.0 0
//

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