ACCESSION: MSBNK-Antwerp_Univ-AN124907
RECORD_TITLE: 5,6-Dimethylbenzotriazole; 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 1249
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 5,6-Dimethylbenzotriazole
CH$NAME: 5,6-Dimethyl-1H-benzotriazole
CH$NAME: 5,6-dimethyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉N₃
CH$EXACT_MASS: 147.0796
CH$SMILES: CC1=CC2=NNN=C2C=C1C
CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
CH$LINK: CAS 4184-79-6
CH$LINK: PUBCHEM CID:77849
CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70242
CH$LINK: COMPTOX DTXSID70881186

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1446
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 148.087
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61821.57
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$SPLASH: splash10-0fb9-9100000000-8462207ce33349a810c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 C4H3+ 1 51.0229 7.98
  53.0389 C4H5+ 1 53.0386 5.97
  54.0347 C3H4N+ 1 54.0338 15.49
  63.0229 C5H3+ 1 63.0229 -0.94
  65.0388 C5H5+ 1 65.0386 3.49
  66.0463 C5H6+ 1 66.0464 -2.12
  77.0386 C6H5+ 1 77.0386 0.77
  78.0462 C6H6+ 1 78.0464 -2.53
  79.0424 C5H5N+ 1 79.0417 8.87
  80.0487 C5H6N+ 1 80.0495 -9.67
  91.0543 C7H7+ 1 91.0542 0.94
  92.049 C6H6N+ 1 92.0495 -5.58
  93.0577 C6H7N+ 1 93.0573 4.45
  103.0557 C8H7+ 1 103.0542 14.32
  104.0497 C7H6N+ 1 104.0495 1.91
  105.0571 C7H7N+ 1 105.0573 -1.84
  117.0575 C8H7N+ 1 117.0573 1.57
  118.0641 C8H8N+ 1 118.0651 -8.48
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0233 8337.7 412
  53.0389 1794.9 88
  54.0347 671.4 33
  63.0229 212.6 10
  65.0388 3822.2 189
  66.0463 1286.9 63
  77.0386 20188.5 999
  78.0462 1567 77
  79.0424 381.4 18
  80.0487 1695 83
  91.0543 8237.1 407
  92.049 1033.5 51
  93.0577 1618.2 80
  103.0557 423.7 20
  104.0497 4303.1 212
  105.0571 689.8 34
  117.0575 365.5 18
  118.0641 887.7 43
//