ACCESSION: MSBNK-Antwerp_Univ-AN125011
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-QTOF; MS2; CE: 55eV; R=7000; [M+H]+
DATE: 2021.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1499
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 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 11458.82
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$SPLASH: splash10-0229-9000000000-d468b200ac94db240564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0173 C3H2N+ 1 52.0182 -17.55
  61.0082 C5H+ 1 61.0073 14.63
  62.0149 C5H2+ 1 62.0151 -2.69
  63.0232 C5H3+ 1 63.0229 3.99
  64.0182 C4H2N+ 1 64.0182 0.84
  64.0307 C5H4+ 1 64.0308 -1.58
  65.0262 C4H3N+ 1 65.026 3.11
  72.9841 C3H2Cl+ 1 72.984 2.54
  91.0417 C6H5N+ 1 91.0417 0.24
  99 C5H4Cl+ 1 98.9996 3.96
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  52.0173 306 60
  61.0082 296 58
  62.0149 544 107
  63.0232 2501.5 494
  64.0182 439 86
  64.0307 958.5 189
  65.0262 224.1 44
  72.9841 5056.4 999
  91.0417 279.8 55
  99 432.8 85
//