ACCESSION: MSBNK-Antwerp_Univ-AN124707
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1499
AC$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 40304.93
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$SPLASH: splash10-0fb9-9000000000-ee4f76c4f4cfa1258863
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 4.1
  53.039 C4H5+ 1 53.0386 7.9
  54.034 C3H4N+ 1 54.0338 3.03
  63.0231 C5H3+ 1 63.0229 2.03
  64.0308 C5H4+ 1 64.0308 0.97
  65.0246 C4H3N+ 1 65.026 -20.92
  65.0382 C5H5+ 1 65.0386 -6.13
  66.0342 C4H4N+ 1 66.0338 5.51
  66.0464 C5H6+ 1 66.0464 -0.48
  67.0413 C4H5N+ 1 67.0417 -5.67
  77.0386 C6H5+ 1 77.0386 -0.16
  79.0542 C6H7+ 1 79.0542 -0.71
  80.0482 C5H6N+ 1 80.0495 -15.65
  106.0649 C7H8N+ 1 106.0651 -2.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0231 10351.6 523
  53.039 1948.4 98
  54.034 411 20
  63.0231 853.2 43
  64.0308 254.8 12
  65.0246 541.9 27
  65.0382 840.1 42
  66.0342 208 10
  66.0464 203.5 10
  67.0413 881.8 44
  77.0386 19764.3 999
  79.0542 1409.6 71
  80.0482 357.1 18
  106.0649 289.2 14
//