ACCESSION: MSBNK-CASMI_2016-SM810703
RECORD_TITLE: 3-Amino-1,2,4-triazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8107

CH$NAME: 3-Amino-1,2,4-triazole
CH$NAME: 1H-1,2,4-triazol-5-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₄N₄
CH$EXACT_MASS: 84.04360
CH$SMILES: NC1=NNC=N1
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$LINK: CHEBI 40036
CH$LINK: KEGG C11261
CH$LINK: PUBCHEM CID:1639
CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1577
CH$LINK: COMPTOX DTXSID0020076

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.401 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 171.1853
MS$FOCUSED_ION: PRECURSOR_M/Z 85.0509
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-9000000000-e37b362ad4d2717e1b89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0449 C2H5N2+ 1 57.0447 2.65
  58.0401 CH4N3+ 1 58.04 2.4
  85.0508 C2H5N4+ 1 85.0509 -0.64
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  57.0449 5695655.5 32
  58.0401 1949813.6 11
  85.0508 176740944 999
//