ACCESSION: MSBNK-Athens_Univ-AU279206
RECORD_TITLE: Amitrole; LC-ESI-QTOF; MS2; CE: Ramp 14.4-21.6 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2792

CH$NAME: Amitrole
CH$NAME: 1H-1,2,4-triazol-5-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₄N₄
CH$EXACT_MASS: 84.04359613
CH$SMILES: NC1=NC=NN1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 14.4-21.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.345 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 85.0507
MS$FOCUSED_ION: PRECURSOR_M/Z 85.0509
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-052r-9000000000-dc71d8ee797aa10dbee9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0441 C2H5N2+ 1 57.0447 -10.66
  58.0391 CH4N3+ 1 58.04 -14.27
  85.0508 C2H5N4+ 1 85.0509 -1.22
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  57.0441 1496 389
  58.0391 1796 467
  85.0508 3836 999
//