MassBank Record: EQ369408



 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369408
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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$SPLASH: splash10-0229-9000000000-3d1d9b993e12bcb163fa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.03 52.0182 C3H2N+ 1 52.0182 0.47 53.0022 C3HO+ 1 53.0022 0.73 53.9974 C2NO+ 1 53.9974 -0.19 55.0178 C3H3O+ 1 55.0178 -0.2 61.0073 C5H+ 1 61.0073 0.39 61.9792 CHClN+ 1 61.9792 0.11 62.0151 C5H2+ 1 62.0151 0.14 63.0229 C5H3+ 1 63.0229 0.06 64.0182 C4H2N+ 1 64.0182 -0.09 64.0307 C5H4+ 1 64.0308 -0.02 65.026 C4H3N+ 1 65.026 -0.01 66.0338 C4H4N+ 1 66.0338 -0.69 72.9839 C3H2Cl+ 1 72.984 -0.61 74.0151 C6H2+ 1 74.0151 -0.16 74.9996 C3H4Cl+ 1 74.9996 -0.19 75.0103 C5HN+ 1 75.0104 -0.81 75.9947 C2H3ClN+ 1 75.9949 -2.28 76.0181 C5H2N+ 1 76.0182 -0.6 76.99 CH2ClN2+ 1 76.9901 -0.94 81.0335 C5H5O+ 1 81.0335 -0.14 84.9839 C4H2Cl+ 1 84.984 -0.05 89.0259 C6H3N+ 1 89.026 -0.57 90.0339 C6H4N+ 1 90.0338 0.38 91.0417 C6H5N+ 1 91.0417 0.1 92.0369 C5H4N2+ 1 92.0369 0.33 97.9917 C5H3Cl+ 1 97.9918 -0.4 98.9996 C5H4Cl+ 1 98.9996 -0.04 119.0478 C6H5N3+ 1 119.0478 0.35 125.0026 C6H4ClN+ 1 125.0027 -0.39 126.0105 C6H5ClN+ 1 126.0105 0.05 154.0167 C6H5ClN3+ 1 154.0167 0.19 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 50.0151 514772.1 1 52.0182 4064014.5 13 53.0022 2184898.5 7 53.9974 561102.8 1 55.0178 1207020.5 4 61.0073 2638323 8 61.9792 7176482 23 62.0151 15973874 53 63.0229 120012392 401 64.0182 32211620 107 64.0307 17893316 59 65.026 4806249 16 66.0338 1049426 3 72.9839 298870944 999 74.0151 459565.5 1 74.9996 523150 1 75.0103 1009727.1 3 75.9947 801306.3 2 76.0181 4798400.5 16 76.99 652550.1 2 81.0335 1150476.6 3 84.9839 392541.9 1 89.0259 1062084.6 3 90.0339 16030019 53 91.0417 23324306 77 92.0369 1056857 3 97.9917 562348.6 1 98.9996 79692120 266 119.0478 5743555 19 125.0026 2552244.8 8 126.0105 482516 1 154.0167 434870.4 1 //