ACCESSION: MSBNK-Keio_Univ-KO003536
RECORD_TITLE: 4-Methylpyrazole; 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 M124

CH$NAME: 4-Methylpyrazole
CH$NAME: Fomepizole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₆N₂
CH$EXACT_MASS: 82.05310
CH$SMILES: CC1=CNN=C1
CH$IUPAC: InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
CH$LINK: CAS 7554-65-6
CH$LINK: KEGG C07837
CH$LINK: NIKKAJI J35.396E
CH$LINK: PUBCHEM SID:10039
CH$LINK: INCHIKEY RIKMMFOAQPJVMX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3040649

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$FOCUSED_ION: PRECURSOR_M/Z 83
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-9000000000-41e338b06d239025c0e7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  28.100 29703.0 118
  40.000 44554.5 176
  41.100 79208.0 313
  41.900 113861.5 451
  54.200 34653.5 137
  56.600 24752.5 98
  67.000 252475.5 999
  68.100 178218.0 705
  83.200 39604.0 157
//