MassBank Record: KO003866

Home Search Record Index Data Privacy Imprint

Pyrazole; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003866
RECORD_TITLE: Pyrazole; LC-ESI-QQ; MS2; CE:40 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$EXACT_MASS: 68.037450000000006866684998385608196258544921875
CH$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$LINK: COMPTOX DTXSID2059774
CH$LINK: INCHIKEY WTKZEGDFNFYCGP-UHFFFAOYSA-N
CH$LINK: KEGG C00481
CH$LINK: NIKKAJI J5.452F
CH$LINK: PUBCHEM SID:3764

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

PK$SPLASH: splash10-014i-9000000000-673a0be6cad455f6afac
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  41.100 158416.0 63
  42.200 806931.5 319
  51.900 54455.5 22
  66.600 49505.0 20
  67.900 39604.0 16
  69.200 2524755.0 999
//