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MassBank Record: KO003184

Imidazole-4-acetate; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003184
RECORD_TITLE: Imidazole-4-acetate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-9000000000-029fc71514700cdb7209
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.100 113861.5 1
  54.100 1118813.0 14
  55.200 84158.5 1
  67.000 118812.0 2
  69.100 89109.0 1
  70.800 94059.5 1
  76.900 39604.0 1
  78.800 153465.5 2
  79.400 44554.5 1
  81.100 78970376.0 999
  82.300 618812.5 8
  83.100 59406.0 1
  95.300 49505.0 1
  109.100 79208.0 1
  111.900 14851.5 1
  127.100 138614.0 2
//

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