MassBank Record: SM800003



 1,2,3-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: SM800003
RECORD_TITLE: 1,2,3-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 8000

CH$NAME: 1,2,3-Triazole CH$NAME: 1H-1,2,3-Triazole CH$NAME: 2H-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C2H3N3 CH$EXACT_MASS: 69.03270 CH$SMILES: N1C=CN=N1 CH$IUPAC: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) CH$LINK: CAS 288-35-7 CH$LINK: CHEBI 35565 CH$LINK: PUBCHEM CID:67516 CH$LINK: INCHIKEY QWENRTYMTSOGBR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60839
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.582 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 70.04 MS$FOCUSED_ION: PRECURSOR_M/Z 70.04 MS$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: splash10-00di-9000000000-b5ce3367b3b519efcfc4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.04 C2H4N3+ 1 70.04 0.81 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 70.04 31836872 999 //