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MassBank Record: KO003182

Imidazole-4-acetate; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003182
RECORD_TITLE: Imidazole-4-acetate; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0900000000-3e8a5824e3117a9ff630
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.300 89109.0 1
  71.000 430693.5 3
  81.000 15009916.0 103
  83.300 74257.5 1
  84.900 336634.0 2
  99.000 811882.0 6
  109.200 5831689.0 40
  110.100 1024753.5 7
  127.000 145440739.5 999
//

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