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MassBank Record: PS015704

Emisol, Amitrol, Cytrole, Herbizole, 3-AT, aminotriazole, 1,2,4-Triazol-3-amine, ATA, 3-Amino-1,2,4-triazole; LC-ESI-QQ; MS2

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

ACCESSION: PS015704
RECORD_TITLE: Emisol, Amitrol, Cytrole, Herbizole, 3-AT, aminotriazole, 1,2,4-Triazol-3-amine, ATA, 3-Amino-1,2,4-triazole; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, A8056.
COMMENT: PRIMe compound in-house ID 157
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Emisol
CH$NAME: Amitrol
CH$NAME: Cytrole
CH$NAME: Herbizole
CH$NAME: 3-AT
CH$NAME: aminotriazole
CH$NAME: 1,2,4-Triazol-3-amine
CH$NAME: ATA
CH$NAME: 3-Amino-1,2,4-triazole
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Triazole
CH$FORMULA: C2H4N4
CH$EXACT_MASS: 84.082
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: KEGG C11261
CH$LINK: PUBCHEM CID:1639
CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020076

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 85.05

PK$SPLASH: splash10-000l-9000000000-641f5b8545b05c91069d
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  28.0 1717.0 32
  42.0 7711.0 146
  43.0 20561.0 388
  56.0 3123.0 59
  57.0 7555.0 143
  82.0 3104.0 59
  84.0 13759.0 260
  85.0 52880.0 999
//

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