MassBank Record: MSBNK-Keio_Univ-KO003096
ACCESSION: MSBNK-Keio_Univ-KO003096
RECORD_TITLE: Imidazole-4-methanol; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H025
CH$NAME: 4-Hydroxymethylimidazole
CH$NAME: Imidazole-4-methanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H6N2O
CH$EXACT_MASS: 98.04801
CH$SMILES: C1=C(NC=N1)CO
CH$IUPAC: InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
CH$LINK: CAS
822-55-9
CH$LINK: KEGG
C05562
CH$LINK: NIKKAJI
J100.709B
CH$LINK: PUBCHEM
SID:7892
CH$LINK: INCHIKEY
QDYTUZCWBJRHKK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40231619
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 99
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9000000000-c34f65ecc49593957e2e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
28.200 59406.0 5
52.100 158416.0 13
53.400 39604.0 3
54.000 5262381.5 436
55.000 24752.5 2
67.700 79208.0 7
69.200 232673.5 19
81.000 12049517.0 999
//
system version 2.2.6-SNAPSHOT