ACCESSION: MSBNK-LCSB-LU048105
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 481
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7714
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7710
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 5-Chlorobenzotriazole
CH$NAME: 5-chloro-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₄ClN₃
CH$EXACT_MASS: 153.0094
CH$SMILES: ClC1=CC2=C(NN=N2)C=C1
CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
CH$LINK: CAS 94-97-3
CH$LINK: PUBCHEM CID:66760
CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60126

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.799 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 705363.125
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 2.99.2

PK$SPLASH: splash10-0f6w-9400000000-2513c698b6962795237c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.979 CHClN+ 1 61.9792 -2.67
  63.0229 C5H3+ 1 63.0229 0
  64.0181 C4H2N+ 1 64.0182 -0.87
  72.9839 C3H2Cl+ 1 72.984 -0.23
  86.0036 C6N+ 1 86.0025 12.73
  90.0339 C6H4N+ 1 90.0338 0.88
  91.0417 C6H5N+ 1 91.0417 0.38
  98.9997 C5H4Cl+ 1 98.9996 0.47
  126.0106 C6H5ClN+ 1 126.0105 0.57
  154.0167 C6H5ClN3+ 1 154.0167 0.31
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  61.979 1544.1 4
  63.0229 53826.8 170
  64.0181 3305.2 10
  72.9839 35527.4 112
  86.0036 9654.5 30
  90.0339 125154.7 396
  91.0417 33154.9 105
  98.9997 315097.2 999
  126.0106 50890.1 161
  154.0167 224300.3 711
//