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MassBank Record: MSBNK-Antwerp_Univ-AN124706

4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN124706
RECORD_TITLE: 4-Methylbenzotriazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1130
AC$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 45454.96
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$SPLASH: splash10-004i-9000000000-3abab88f4ff1073d48c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.22
  53.0387 C4H5+ 1 53.0386 2.22
  63.0228 C5H3+ 1 63.0229 -1.46
  64.0298 C5H4+ 1 64.0308 -14.98
  65.0386 C5H5+ 1 65.0386 0.45
  66.0329 C4H4N+ 1 66.0338 -13.28
  66.0461 C5H6+ 1 66.0464 -4.5
  67.0412 C4H5N+ 1 67.0417 -7.22
  77.0387 C6H5+ 1 77.0386 2
  79.0541 C6H7+ 1 79.0542 -1.61
  80.0495 C5H6N+ 1 80.0495 -0.16
  89.0384 C7H5+ 1 89.0386 -1.68
  106.0644 C7H8N+ 1 106.0651 -7.08
  134.0701 C7H8N3+ 1 134.0713 -8.88
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0231 7501.9 293
  53.0387 713.7 27
  63.0228 234.6 9
  64.0298 309.1 12
  65.0386 337.8 13
  66.0329 238.1 9
  66.0461 459.2 17
  67.0412 884.4 34
  77.0387 25548 999
  79.0541 2987.4 116
  80.0495 1481.7 57
  89.0384 623.3 24
  106.0644 250.6 9
  134.0701 524.4 20
//

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