MassBank Record: EQ369406



 1-Chlorobenzotriazole; 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: EQ369406
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3694

CH$NAME: 1-Chlorobenzotriazole CH$NAME: 1-chloro-benzotriazole CH$NAME: Chlorobenzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H4ClN3 CH$EXACT_MASS: 153.00937 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 88761 CH$LINK: INCHIKEY INOGLHRUEYDAHX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 80093
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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 6.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 154.0164 MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 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 1.9.6
PK$SPLASH: splash10-0005-9100000000-c6df2b3bf496c9261a39 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 -0.21 55.0179 C3H3O+ 1 55.0178 0.34 61.9792 CHClN+ 1 61.9792 0.11 62.0151 C5H2+ 1 62.0151 -0.19 63.0229 C5H3+ 1 63.0229 0.06 64.0182 C4H2N+ 1 64.0182 -0.09 64.0307 C5H4+ 1 64.0308 -0.34 65.0386 C5H5+ 1 65.0386 -0.25 66.0338 C4H4N+ 1 66.0338 -0.24 72.9839 C3H2Cl+ 1 72.984 -0.47 74.9996 C3H4Cl+ 1 74.9996 -0.19 81.0335 C5H5O+ 1 81.0335 0.23 90.0339 C6H4N+ 1 90.0338 0.49 91.0417 C6H5N+ 1 91.0417 0.1 98.9996 C5H4Cl+ 1 98.9996 -0.14 99.995 C4H3ClN+ 1 99.9949 1.37 106.0286 C6H4NO+ 1 106.0287 -0.94 119.0478 C6H5N3+ 1 119.0478 0.01 125.0027 C6H4ClN+ 1 125.0027 0.09 126.0105 C6H5ClN+ 1 126.0105 0.21 154.0167 C6H5ClN3+ 1 154.0167 0.19 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 53.0022 576401.2 1 55.0179 435157.5 1 61.9792 2286779.5 5 62.0151 1928748.4 4 63.0229 90364624 233 64.0182 10143425 26 64.0307 2026086 5 65.0386 734180.5 1 66.0338 728997.4 1 72.9839 102847824 265 74.9996 950939.6 2 81.0335 5403240 13 90.0339 147138192 379 91.0417 52950816 136 98.9996 387357952 999 99.995 909023.8 2 106.0286 476299.1 1 108.0444 5737449.5 14 119.0478 3040945.2 7 125.0027 2228641.2 5 126.0105 37347612 96 154.0167 105945488 273 //