MassBank Record: AU405509

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1-Chlorobenzotriazole; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU405509
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4055

CH$NAME: 1-Chlorobenzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H4ClN3 CH$EXACT_MASS: 153.0093748 CH$SMILES: C1=CC=C2C(=C1)N=NN2Cl CH$IUPAC: InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H CH$LINK: CAS 21050-95-3 CH$LINK: PUBCHEM CID:88761 CH$LINK: INCHIKEY INOGLHRUEYDAHX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 80093 CH$LINK: COMPTOX DTXSID50175272
AC$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 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.566 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01 formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 134.0721 MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0udi-0900000000-839918c81b3c55a51a5b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 154.0169 C6H5ClN3+ 1 154.0167 1.53 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 154.0169 984 999 //