ACCESSION: MSBNK-Antwerp_Univ-AN125005
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-571
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 154.0168
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16975.82
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$SPLASH: splash10-006t-9100000000-29c9a177548de6e3a5c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0154 C5H2+ 1 62.0151 4.32
  63.0237 C5H3+ 1 63.0229 11.91
  64.0186 C4H2N+ 1 64.0182 7.21
  72.9843 C3H2Cl+ 1 72.984 4.43
  90.0346 C6H4N+ 1 90.0338 8.94
  91.0418 C6H5N+ 1 91.0417 1.92
  99 C5H4Cl+ 1 98.9996 3.64
  125.0042 C6H4ClN+ 1 125.0027 12.11
  126.0106 C6H5ClN+ 1 126.0105 0.57
  154.0165 C6H5ClN3+ 1 154.0167 -1.19
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  62.0154 219.4 39
  63.0237 1903.1 341
  64.0186 435.6 78
  72.9843 2993.2 536
  90.0346 1364.6 244
  91.0418 1284.3 230
  99 5571.1 999
  125.0042 229.2 41
  126.0106 736.8 132
  154.0165 952.2 170
//