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MassBank Record: KO003183

Imidazole-4-acetate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003183
RECORD_TITLE: Imidazole-4-acetate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I014

CH$NAME: Imidazole-4-acetate
CH$NAME: 4-Imidazoleacetate
CH$NAME: Imidazoleacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H6N2O2
CH$EXACT_MASS: 126.04293
CH$SMILES: C1=C(NC=N1)CC(=O)O
CH$IUPAC: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
CH$LINK: CAS 645-65-8
CH$LINK: CHEBI 16974
CH$LINK: KEGG C02835
CH$LINK: PUBCHEM SID:5778
CH$LINK: INCHIKEY PRJKNHOMHKJCEJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50214751

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 127
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9100000000-bd0eae5cae4e35af3bc9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43.100 128713.0 1
  57.100 118812.0 1
  67.100 198020.0 2
  68.900 217822.0 2
  71.000 366337.0 3
  79.200 59406.0 1
  81.100 106648621.5 999
  82.900 113861.5 1
  85.000 237624.0 2
  95.100 64356.5 1
  99.000 366337.0 3
  109.000 3643568.0 34
  109.800 79208.0 1
  127.000 10039614.0 94
//

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