ACCESSION: MSBNK-Athens_Univ-AU279306
RECORD_TITLE: 1,2,4-Triazole; 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 2793

CH$NAME: 1,2,4-Triazole
CH$NAME: 1H-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₃N₃
CH$EXACT_MASS: 69.03269710
CH$SMILES: N1C=NC=N1
CH$IUPAC: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
CH$LINK: CAS 288-88-0
CH$LINK: CHEBI 46077
CH$LINK: PUBCHEM CID:9257
CH$LINK: INCHIKEY NSPMIYGKQJPBQR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8900
CH$LINK: COMPTOX DTXSID6027131

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 1.564 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$FOCUSED_ION: BASE_PEAK 61.0389
MS$FOCUSED_ION: PRECURSOR_M/Z 70.04
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$SPLASH: splash10-00di-9000000000-401c5fa0adecda26e6b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0391 C2H4N3+ 1 70.04 -12.52
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
70.0391 356 999
//