MassBank Record: EQ369409



 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369409
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$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$SPLASH: splash10-0229-9000000000-fd7b3676d5c18e782acf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 52.0182 C3H2N+ 1 52.0182 0.47 53.0022 C3HO+ 1 53.0022 0.36 53.9974 C2NO+ 1 53.9974 -0.19 55.0179 C3H3O+ 1 55.0178 0.34 60.984 C2H2Cl+ 1 60.984 0.42 61.0073 C5H+ 1 61.0073 0.06 61.9792 CHClN+ 1 61.9792 0.11 62.0151 C5H2+ 1 62.0151 0.3 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 -0.16 66.0338 C4H4N+ 1 66.0338 -0.39 71.9761 C3HCl+ 1 71.9761 -0.96 72.9839 C3H2Cl+ 1 72.984 -0.61 74.0152 C6H2+ 1 74.0151 1.47 74.9995 C3H4Cl+ 1 74.9996 -1.92 75.0103 C5HN+ 1 75.0104 -0.81 75.9947 C2H3ClN+ 1 75.9949 -1.88 76.0181 C5H2N+ 1 76.0182 -0.6 76.9901 CH2ClN2+ 1 76.9901 -0.16 79.0178 C5H3O+ 1 79.0178 -0.39 81.0334 C5H5O+ 1 81.0335 -0.63 84.984 C4H2Cl+ 1 84.984 0.19 89.026 C6H3N+ 1 89.026 -0.01 90.0339 C6H4N+ 1 90.0338 0.27 91.0417 C6H5N+ 1 91.0417 0.1 92.0369 C5H4N2+ 1 92.0369 0.22 97.9917 C5H3Cl+ 1 97.9918 -0.4 98.9996 C5H4Cl+ 1 98.9996 0.06 119.0478 C6H5N3+ 1 119.0478 0.01 125.0028 C6H4ClN+ 1 125.0027 0.89 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 50.0151 1140052.9 5 52.0182 6947319.5 31 53.0022 3631280.8 16 53.9974 946433.4 4 55.0179 1112788.2 5 60.984 378939.4 1 61.0073 5005565 22 61.9792 7531005 33 62.0151 27920904 125 63.0229 101769448 458 64.0182 24307688 109 64.0307 12115274 54 65.026 6752733.5 30 66.0338 484867.1 2 71.9761 443460.9 1 72.9839 221944016 999 74.0152 688697.7 3 74.9995 409679.5 1 75.0103 3600916 16 75.9947 777427.8 3 76.0181 5961626 26 76.9901 582733.2 2 79.0178 631460.7 2 81.0334 514700.9 2 84.984 623757.3 2 89.026 1230106.9 5 90.0339 6453999.5 29 91.0417 7295562 32 92.0369 437135 1 97.9917 360708.5 1 98.9996 19113276 86 119.0478 1629437.4 7 125.0028 622454.8 2 //