MassBank Record: AU405002



 1H-Benzotriazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU405002
RECORD_TITLE: 1H-Benzotriazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4050

CH$NAME: 1H-Benzotriazole CH$NAME: 2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5N3 CH$EXACT_MASS: 119.0483472 CH$SMILES: N1N=C2C=CC=CC2=N1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: CHEBI 75331 CH$LINK: PUBCHEM CID:7220 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6950 CH$LINK: COMPTOX DTXSID6020147
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min AC$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 120.0549 MS$FOCUSED_ION: PRECURSOR_M/Z 120.0556 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-00di-0900000000-e63df69f887062ed95df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0384 C5H5+ 1 65.0386 -3.08 92.0494 C6H6N+ 1 92.0495 -1.09 120.0545 C6H6N3+ 1 120.0556 -9.54 121.0582 C5[13]CH6N3+ 1 121.0581 0.83 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 65.0384 2000 52 92.0494 1652 43 120.0545 38664 999 121.0582 2388 62 //