ACCESSION: MSBNK-Keio_Univ-KO000092
RECORD_TITLE: 3-Amino-1,2,4-triazole; 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 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$EXACT_MASS: 84.04360
CH$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: KEGG C11261
CH$LINK: NIKKAJI J2.345K
CH$LINK: PUBCHEM SID:13438
CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020076

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 40 V

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

PK$SPLASH: splash10-0006-9000000000-6f2f949d6afb30ba3bd3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  40.000 128713.0 88
  41.100 1465348.0 999
  66.300 683169.0 466
  66.700 14851.5 10
  82.900 232673.5 159
//