ACCESSION: MSBNK-Antwerp_Univ-AN124704
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1446
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 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 53921.29
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$SPLASH: splash10-004i-9100000000-c333e4995e5c43481206
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 C4H3+ 1 51.0229 4.57
  53.0381 C4H5+ 1 53.0386 -8.85
  66.0342 C4H4N+ 1 66.0338 5.03
  66.0462 C5H6+ 1 66.0464 -3.03
  67.0418 C4H5N+ 1 67.0417 1.53
  77.0386 C6H5+ 1 77.0386 0.9
  78.0454 C6H6+ 1 78.0464 -12.95
  79.0541 C6H7+ 1 79.0542 -1.6
  80.0497 C5H6N+ 1 80.0495 2.97
  89.0383 C7H5+ 1 89.0386 -3.23
  90.0331 C6H4N+ 1 90.0338 -7.96
  91.0411 C6H5N+ 1 91.0417 -6.06
  106.0653 C7H8N+ 1 106.0651 2
  134.0715 C7H8N3+ 1 134.0713 1.34
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0232 1656.5 66
  53.0381 358.2 14
  66.0342 366.5 14
  66.0462 714.8 28
  67.0418 323.1 12
  77.0386 24900.7 999
  78.0454 273.1 10
  79.0541 11619.5 466
  80.0497 774.6 31
  89.0383 367.7 14
  90.0331 212.3 8
  91.0411 912.4 36
  106.0653 2371.3 95
  134.0715 6247.6 250
//