ACCESSION: MSBNK-Antwerp_Univ-AN124705
RECORD_TITLE: 4-Methylbenzotriazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1309
AC$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 48329.78
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$SPLASH: splash10-004i-9000000000-15ad3ba0f935a527372f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.95
  53.0398 C4H5+ 1 53.0386 22.43
  64.03 C5H4+ 1 64.0308 -12.38
  65.0385 C5H5+ 1 65.0386 -1.1
  66.0341 C4H4N+ 1 66.0338 4.08
  66.0456 C5H6+ 1 66.0464 -11.75
  67.0419 C4H5N+ 1 67.0417 3.67
  77.0387 C6H5+ 1 77.0386 1.02
  79.0541 C6H7+ 1 79.0542 -1.54
  80.0492 C5H6N+ 1 80.0495 -3.59
  91.0412 C6H5N+ 1 91.0417 -4.79
  104.0485 C7H6N+ 1 104.0495 -9.58
  106.0652 C7H8N+ 1 106.0651 0.23
  134.0714 C7H8N3+ 1 134.0713 1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0231 2769.3 100
  53.0398 1077 38
  64.03 410.9 14
  65.0385 763.4 27
  66.0341 367.8 13
  66.0456 557.6 20
  67.0419 836 30
  77.0387 27663.2 999
  79.0541 6369.1 230
  80.0492 982.3 35
  91.0412 421.9 15
  104.0485 326.2 11
  106.0652 794.7 28
  134.0714 1998.5 72
//