ACCESSION: MSBNK-Keio_Univ-KO003867
RECORD_TITLE: Pyrazole; 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 P095

CH$NAME: Pyrazole
CH$NAME: 1,2-Diazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃H₄N₂
CH$EXACT_MASS: 68.03745
CH$SMILES: C1=CNN=C1
CH$IUPAC: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
CH$LINK: CAS 288-13-1
CH$LINK: CHEBI 17241
CH$LINK: CHEMPDB PZO
CH$LINK: KEGG C00481
CH$LINK: NIKKAJI J5.452F
CH$LINK: PUBCHEM SID:3764
CH$LINK: INCHIKEY WTKZEGDFNFYCGP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2059774

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$FOCUSED_ION: PRECURSOR_M/Z 69
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-9000000000-705163176a0f36a359cf
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  24.100 34653.5 103
  39.000 79208.0 235
  40.200 39604.0 118
  41.100 103960.5 309
  42.200 188119.0 558
  50.100 14851.5 44
  52.000 44554.5 132
  62.100 14851.5 44
  64.900 14851.5 44
  67.600 24752.5 73
  69.200 336634.0 999
//