ACCESSION: MSBNK-Antwerp_Univ-AN125002
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2021.08.12
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1250
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

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: C1=CC2=NNN=C2C=C1Cl
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$LINK: CHEMSPIDER 60126
CH$LINK: COMPTOX DTXSID0047450

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-1225
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.179 min

MS$FOCUSED_ION: BASE_PEAK 154.0166
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13544.58
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 3.1.1

PK$SPLASH: splash10-0udi-2900000000-62fdd005193c7b381931
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0232 C5H3+ 1 63.0229 4.99
  72.9848 C3H2Cl+ 1 72.984 11.55
  90.0341 C6H4N+ 1 90.0338 3.51
  91.0412 C6H5N+ 1 91.0417 -5.03
  98.9992 C5H4Cl+ 1 98.9996 -4.1
  126.0101 C6H5ClN+ 1 126.0105 -2.96
  154.0157 C6H5ClN3+ 1 154.0167 -6.24
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  63.0232 659.8 71
  72.9848 235.8 25
  90.0341 941 101
  91.0412 324.4 35
  98.9992 1006.6 108
  126.0101 407.8 44
  154.0157 9249.2 999
//