ACCESSION: MSBNK-Antwerp_Univ-AN125006
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-156
AC$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 15283.31
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$SPLASH: splash10-01vk-9000000000-5535c0e282b98e9a7fe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0233 C5H3+ 1 63.0229 5.53
  64.019 C4H2N+ 1 64.0182 13.4
  64.03 C5H4+ 1 64.0308 -11.46
  72.9843 C3H2Cl+ 1 72.984 4.17
  90.0343 C6H4N+ 1 90.0338 5.34
  91.0416 C6H5N+ 1 91.0417 -0.57
  98.9995 C5H4Cl+ 1 98.9996 -0.6
  126.0093 C6H5ClN+ 1 126.0105 -9.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  63.0233 2171.4 430
  64.019 1122.7 222
  64.03 351 69
  72.9843 3644 723
  90.0343 1114.5 221
  91.0416 602.2 119
  98.9995 5034.2 999
  126.0093 237.2 47
//