ACCESSION: MSBNK-Keio_Univ-KO003186
RECORD_TITLE: Imidazole-4-acetate; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001i-9000000000-2f783a29f0103b0f7b59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  38.800 19802.0 4
  42.900 24752.5 5
  51.900 64356.5 12
  53.600 39604.0 8
  54.200 1955447.5 373
  54.800 59406.0 11
  67.100 29703.0 6
  76.900 14851.5 3
  81.200 5232678.5 999
  82.000 262376.5 50
//