MassBank Record: MSBNK-Keio_Univ-KO003867
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
//