MassBank Record: EQ318506



 1H-1,2,3-Triazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ318506
RECORD_TITLE: 1H-1,2,3-Triazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha SDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3185

CH$NAME: 1H-1,2,3-Triazole CH$NAME: 2H-1,2,3-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C2H3N3 CH$EXACT_MASS: 69.03270 CH$SMILES: c1cnn[nH]1 CH$IUPAC: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5) CH$LINK: CAS 288-36-8 CH$LINK: PUBCHEM CID:67516 CH$LINK: INCHIKEY QWENRTYMTSOGBR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60839 CH$LINK: COMPTOX DTXSID30870495
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 70.0405 MS$FOCUSED_ION: PRECURSOR_M/Z 70.04 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9000000000-f299629146d503d157ba PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0399 C2H4N3+ 1 70.04 -0.76 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 70.0399 118644287.4 999 //

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