ACCESSION: MSBNK-Antwerp_Univ-AN124908
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1406
AC$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 54448.64
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$SPLASH: splash10-0fb9-9100000000-0055c35b4318287539a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 C4H3+ 1 51.0229 6.91
  52.0318 C4H4+ 1 52.0308 20.28
  53.0388 C4H5+ 1 53.0386 3.83
  54.0345 C3H4N+ 1 54.0338 11.78
  65.0383 C5H5+ 1 65.0386 -3.77
  66.0469 C5H6+ 1 66.0464 8.23
  76.0296 C6H4+ 1 76.0308 -14.94
  77.0388 C6H5+ 1 77.0386 2.36
  78.0335 C5H4N+ 1 78.0338 -4.62
  78.046 C6H6+ 1 78.0464 -5.22
  79.0537 C6H7+ 1 79.0542 -6.48
  80.0493 C5H6N+ 1 80.0495 -1.63
  91.054 C7H7+ 1 91.0542 -1.97
  93.0592 C6H7N+ 1 93.0573 20.76
  102.0451 C8H6+ 1 102.0464 -12.76
  104.049 C7H6N+ 1 104.0495 -4.39
  117.0575 C8H7N+ 1 117.0573 1.6
  118.0646 C8H8N+ 1 118.0651 -4.4
  132.0555 C7H6N3+ 1 132.0556 -0.89
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0233 10831.3 655
  52.0318 398.1 24
  53.0388 1520.8 92
  54.0345 622.1 37
  65.0383 2674.2 161
  66.0469 957 57
  76.0296 230.7 13
  77.0388 16512.2 999
  78.0335 1110.2 67
  78.046 1306.2 79
  79.0537 462.9 28
  80.0493 1230.4 74
  91.054 6581.1 398
  93.0592 836.6 50
  102.0451 236.1 14
  104.049 3575.5 216
  117.0575 501.3 30
  118.0646 1328.3 80
  132.0555 221.9 13
//