ACCESSION: MSBNK-LCSB-LU048106
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 90; 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 7673
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7668
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 452496.90625
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$SPLASH: splash10-0002-9100000000-b4da1f87640895d9bd58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.25
  63.0229 C5H3+ 1 63.0229 0.18
  64.0182 C4H2N+ 1 64.0182 0.45
  72.984 C3H2Cl+ 1 72.984 -0.02
  86.0035 C6N+ 1 86.0025 11.31
  90.0339 C6H4N+ 1 90.0338 0.88
  91.0417 C6H5N+ 1 91.0417 0.97
  98.9997 C5H4Cl+ 1 98.9996 0.47
  126.0106 C6H5ClN+ 1 126.0105 0.7
  154.0167 C6H5ClN3+ 1 154.0167 0.41
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  61.9791 2598.4 5
  63.0229 116003.1 264
  64.0182 13891.1 31
  72.984 133108 303
  86.0035 9692.5 22
  90.0339 136733.5 311
  91.0417 59699.7 136
  98.9997 438474.2 999
  126.0106 37622.4 85
  154.0167 101170.1 230
//