MassBank Record: MSBNK-Keio_Univ-KO003865
ACCESSION: MSBNK-Keio_Univ-KO003865
RECORD_TITLE: Pyrazole; 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 69
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9000000000-7a2e98c949b0eae8ed54
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
28.100 49505.0 3
40.600 44554.5 2
42.200 2366339.0 122
50.400 34653.5 2
52.100 99010.0 5
67.300 64356.5 3
69.200 19410910.5 999
//
system version 2.2.6-SNAPSHOT