ACCESSION: MSBNK-Keio_Univ-KO003533
RECORD_TITLE: 4-Methylpyrazole; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-9000000000-42791f260f9285d6f780
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  42.100 673268.0 8
  43.300 19802.0 1
  54.300 113861.5 1
  56.300 3495053.0 44
  65.900 178218.0 2
  68.000 148515.0 2
  81.700 74257.5 1
  83.200 79539683.5 999
  142.800 19802.0 1
  204.200 29703.0 1
  210.900 9901.0 1
//