MassBank Record: EQ369407



 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ369407
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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$SPLASH: splash10-022a-9000000000-72aeae73bd5dd5fd9e67 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.015 C4H2+ 1 50.0151 -2.83 52.0182 C3H2N+ 1 52.0182 0.47 53.0022 C3HO+ 1 53.0022 0.73 55.0179 C3H3O+ 1 55.0178 0.34 61.0073 C5H+ 1 61.0073 -0.27 61.9792 CHClN+ 1 61.9792 0.11 62.0151 C5H2+ 1 62.0151 -0.02 63.0229 C5H3+ 1 63.0229 -0.1 64.0182 C4H2N+ 1 64.0182 -0.24 64.0307 C5H4+ 1 64.0308 -0.18 65.026 C4H3N+ 1 65.026 -0.47 65.0386 C5H5+ 1 65.0386 -0.41 66.0338 C4H4N+ 1 66.0338 0.07 72.9839 C3H2Cl+ 1 72.984 -0.61 74.9995 C3H4Cl+ 1 74.9996 -1.39 75.9948 C2H3ClN+ 1 75.9949 -0.83 76.0181 C5H2N+ 1 76.0182 -0.47 81.0335 C5H5O+ 1 81.0335 -0.39 90.0339 C6H4N+ 1 90.0338 0.27 91.0417 C6H5N+ 1 91.0417 0.1 92.0369 C5H4N2+ 1 92.0369 -0.21 97.9917 C5H3Cl+ 1 97.9918 -0.4 98.9996 C5H4Cl+ 1 98.9996 -0.35 99.9948 C4H3ClN+ 1 99.9949 -0.33 119.0478 C6H5N3+ 1 119.0478 0.35 125.0027 C6H4ClN+ 1 125.0027 0.01 126.0105 C6H5ClN+ 1 126.0105 -0.11 154.0166 C6H5ClN3+ 1 154.0167 -0.14 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 50.015 419957.4 1 52.0182 1238355.4 4 53.0022 1586228.8 5 55.0179 893526.4 3 61.0073 973948.9 3 61.9792 5368382 20 62.0151 6652480.5 25 63.0229 119682952 452 64.0182 27173482 102 64.0307 11655592 44 65.026 2057612.1 7 65.0386 447901.4 1 66.0338 1267679.2 4 72.9839 264451664 999 74.9995 1297121.9 4 75.9948 639674.4 2 76.0181 1651615.5 6 81.0335 2853360 10 90.0339 55972956 211 91.0417 46597280 176 92.0369 600202.1 2 97.9917 480400.2 1 98.9996 231722544 875 99.9948 780272.4 2 119.0478 7273358 27 125.0027 4219760.5 15 126.0105 4323200.5 16 154.0166 7552051 28 //