MassBank Record: EQ369403

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1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369403
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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 CID:88761 CH$LINK: INCHIKEY INOGLHRUEYDAHX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 80093 CH$LINK: COMPTOX DTXSID50175272
AC$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 45 (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: splash10-0udi-0900000000-4a0e292c296290d0627b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0228 C5H3+ 1 63.0229 -2.01 81.0335 C5H5O+ 1 81.0335 -0.14 90.0339 C6H4N+ 1 90.0338 0.38 91.0416 C6H5N+ 1 91.0417 -0.23 98.9996 C5H4Cl+ 1 98.9996 -0.04 126.0105 C6H5ClN+ 1 126.0105 0.21 154.0166 C6H5ClN3+ 1 154.0167 -0.33 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 63.0228 3560060.2 3 81.0335 1281324.9 1 90.0339 44043072 47 91.0416 7281861.5 7 98.9996 50776340 54 126.0105 38665284 41 154.0166 925960960 999 //