ACCESSION: MSBNK-Keio_Univ-KO002130
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$NAME: Amitrole
CH$NAME: Aminotriazole
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 85
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9000000000-981a02c45366b62743bb
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  37.900 79208.0 14
  42.600 133663.5 24
  43.000 1198021.0 215
  56.200 64356.5 12
  57.200 673268.0 121
  58.100 1014852.5 182
  67.900 34653.5 6
  85.300 5564362.0 999
//