ACCESSION: MSBNK-Keio_Univ-KO003534
RECORD_TITLE: 4-Methylpyrazole; 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 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 30 V

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

PK$SPLASH: splash10-001i-9000000000-569b1673c9ab233c4013
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  28.200 39604.0 4
  31.300 54455.5 5
  38.900 84158.5 8
  40.800 74257.5 7
  42.200 925743.5 90
  54.000 123762.5 12
  56.200 1915843.5 186
  65.900 217822.0 21
  67.000 84158.5 8
  68.200 925743.5 90
  82.100 49505.0 5
  83.300 10316842.0 999
//