MassBank Record: SM810703



 3-Amino-1,2,4-triazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 1577
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //