ACCESSION: MSBNK-Antwerp_Univ-AN124709
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 45eV; 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 1247
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 4-Methylbenzotriazole
CH$NAME: 4-Methyl-1H-benzotriazole
CH$NAME: 4-methyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.0640
CH$SMILES: CC1=CC=CC2=NNN=C12
CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: CAS 29878-31-7
CH$LINK: PUBCHEM CID:122499
CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 109219
CH$LINK: COMPTOX DTXSID50274037

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1403
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 134.0712
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29154.88
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$SPLASH: splash10-0ufr-9000000000-d36e7b775e80e56d9422
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0144 C4H2+ 1 50.0151 -13.88
  51.0232 C4H3+ 1 51.0229 5.81
  52.0308 C4H4+ 1 52.0308 0.83
  53.039 C4H5+ 1 53.0386 8.07
  54.0337 C3H4N+ 1 54.0338 -2.75
  63.0227 C5H3+ 1 63.0229 -2.88
  64.0305 C5H4+ 1 64.0308 -3.78
  65.0267 C4H3N+ 1 65.026 10.93
  65.0385 C5H5+ 1 65.0386 -0.89
  67.0409 C4H5N+ 1 67.0417 -11.42
  77.0386 C6H5+ 1 77.0386 -0.25
  80.0491 C5H6N+ 1 80.0495 -5.18
  81.0443 C4H5N2+ 1 81.0447 -5.84
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0144 577 46
  51.0232 12285.8 999
  52.0308 454.1 36
  53.039 1496.9 121
  54.0337 365.5 29
  63.0227 1302.6 105
  64.0305 383.9 31
  65.0267 471.5 38
  65.0385 805.1 65
  67.0409 551.9 44
  77.0386 8455.6 687
  80.0491 270.1 21
  81.0443 264.6 21
//