MassBank Record: MSBNK-Keio_Univ-KO003184
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT