MassBank Record: EQ369405


 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n 
ACCESSION: EQ369405
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0f6w-9500000000-2e57f9f5330f212e31ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  61.9792 CHClN+ 1 61.9792 0.27
  62.015 C5H2+ 1 62.0151 -1.15
  63.0229 C5H3+ 1 63.0229 0.06
  64.0182 C4H2N+ 1 64.0182 -0.24
  64.0307 C5H4+ 1 64.0308 -0.65
  65.0386 C5H5+ 1 65.0386 0.21
  72.9839 C3H2Cl+ 1 72.984 -0.47
  74.9996 C3H4Cl+ 1 74.9996 -0.06
  81.0335 C5H5O+ 1 81.0335 0.11
  90.0339 C6H4N+ 1 90.0338 0.27
  91.0417 C6H5N+ 1 91.0417 0.1
  98.9996 C5H4Cl+ 1 98.9996 -0.14
  106.0287 C6H4NO+ 1 106.0287 -0.57
  119.0479 C6H5N3+ 1 119.0478 0.85
  125.0025 C6H4ClN+ 1 125.0027 -1.75
  126.0105 C6H5ClN+ 1 126.0105 0.21
  154.0166 C6H5ClN3+ 1 154.0167 -0.14
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 495561.4 1
  61.9792 982105.9 2
  62.015 952235.5 2
  63.0229 51735208 157
  64.0182 3662985.8 11
  64.0307 848904.9 2
  65.0386 711849.6 2
  72.9839 31535412 96
  74.9996 686063.6 2
  81.0335 5518907.5 16
  90.0339 166745248 508
  91.0417 40178916 122
  98.9996 327503200 999
  106.0287 551736.5 1
  108.0444 6781544 20
  119.0479 1039802.9 3
  125.0025 908318 2
  126.0105 64262852 196
  154.0166 280643072 856
//