ACCESSION: MSBNK-Antwerp_Univ-AN124910
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-681
AC$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 42592.07
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$SPLASH: splash10-0udi-9000000000-db27032f8c5e280b99d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0159 C4H2+ 1 50.0151 16
  51.0235 C4H3+ 1 51.0229 11.49
  52.0186 C3H2N+ 1 52.0182 8.15
  52.0311 C4H4+ 1 52.0308 6.14
  53.0392 C4H5+ 1 53.0386 11.71
  54.0334 C3H4N+ 1 54.0338 -7.98
  61.0069 C5H+ 1 61.0073 -6.21
  62.0153 C5H2+ 1 62.0151 2.46
  63.0236 C5H3+ 1 63.0229 10.77
  65.0385 C5H5+ 1 65.0386 -1.87
  66.0341 C4H4N+ 1 66.0338 3.58
  66.0461 C5H6+ 1 66.0464 -4.85
  75.0225 C6H3+ 1 75.0229 -6.05
  77.0388 C6H5+ 1 77.0386 2.76
  78.0346 C5H4N+ 1 78.0338 9.45
  80.0499 C5H6N+ 1 80.0495 5.86
  89.0387 C7H5+ 1 89.0386 1.31
  91.0541 C7H7+ 1 91.0542 -1.09
  104.0496 C7H6N+ 1 104.0495 1.23
  105.0449 C6H5N2+ 1 105.0447 1.93
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0159 1762.2 94
  51.0235 18707.4 999
  52.0186 1048.7 56
  52.0311 1050.5 56
  53.0392 1179.4 62
  54.0334 324.4 17
  61.0069 253.6 13
  62.0153 273 14
  63.0236 884.4 47
  65.0385 3837.2 204
  66.0341 237.8 12
  66.0461 345.9 18
  75.0225 355.6 18
  77.0388 4139.9 221
  78.0346 2434.6 130
  80.0499 364.7 19
  89.0387 218 11
  91.0541 1869.8 99
  104.0496 723.3 38
  105.0449 264.7 14
//