ACCESSION: MSBNK-Antwerp_Univ-AN124912
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 60eV; R=7000; [M+H]+
DATE: 2021.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1020
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.115 min

MS$FOCUSED_ION: BASE_PEAK 148.0872
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 56749.64
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$SPLASH: splash10-0udi-9000000000-378db000d907142d47f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0162 C4H2+ 1 50.0151 21.75
  51.0236 C4H3+ 1 51.0229 12.81
  52.0317 C4H4+ 1 52.0308 18.56
  53.0391 C4H5+ 1 53.0386 10.25
  54.0336 C3H4N+ 1 54.0338 -4.04
  62.0151 C5H2+ 1 62.0151 0.69
  63.0233 C5H3+ 1 63.0229 5.45
  65.039 C5H5+ 1 65.0386 6.4
  66.046 C5H6+ 1 66.0464 -5.36
  67.0535 C5H7+ 1 67.0542 -11.26
  74.0152 C6H2+ 1 74.0151 1.33
  76.0175 C5H2N+ 1 76.0182 -8.68
  77.0389 C6H5+ 1 77.0386 4.36
  78.0345 C5H4N+ 1 78.0338 8.64
  78.0463 C6H6+ 1 78.0464 -1.78
  80.0496 C5H6N+ 1 80.0495 1.37
  89.0392 C7H5+ 1 89.0386 7.46
  91.0546 C7H7+ 1 91.0542 3.63
  92.0511 C6H6N+ 1 92.0495 17.4
  102.0463 C8H6+ 1 102.0464 -0.84
  104.0498 C7H6N+ 1 104.0495 2.8
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0162 972.3 46
  51.0236 21106.8 999
  52.0317 1255.6 59
  53.0391 2155.9 102
  54.0336 627.6 29
  62.0151 339.1 16
  63.0233 1086.4 51
  65.039 5357.2 253
  66.046 595.8 28
  67.0535 212.7 10
  74.0152 254 12
  76.0175 203.6 9
  77.0389 8295 392
  78.0345 2194 103
  78.0463 1051.3 49
  80.0496 1183.7 56
  89.0392 932.9 44
  91.0546 1881.2 89
  92.0511 271.1 12
  102.0463 347.7 16
  104.0498 2702.5 127
//