MassBank Record: KO000091

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3-Amino-1,2,4-triazole; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000091
RECORD_TITLE: 3-Amino-1,2,4-triazole; 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 A045

CH$NAME: 3-Amino-1,2,4-triazole
CH$NAME: 2-Amino-1,3,4-triazole
CH$NAME: Aminotriazole
CH$NAME: Amitrole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C2H4N4
CH$EXACT_MASS: 84.043599999999997862687450833618640899658203125
CH$SMILES: C1=NNC(=N1)N
CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
CH$LINK: CAS 61-82-5
CH$LINK: CHEBI 1448
CH$LINK: COMPTOX DTXSID0020076
CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N
CH$LINK: KEGG C11261
CH$LINK: NIKKAJI J2.345K
CH$LINK: PUBCHEM SID:13438

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-001l-9000000000-0937b67b2b5752407ef6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  40.100 64356.5 20
  41.300 2559408.5 783
  66.100 668317.5 204
  66.900 39604.0 12
  83.400 3267330.0 999
//