ACCESSION: MSBNK-Antwerp_Univ-AN124903
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1492
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.151 min

MS$FOCUSED_ION: BASE_PEAK 148.0868
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 75800.93
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$SPLASH: splash10-0005-8900000000-378874ce45311d017b70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0218 C4H3+ 1 51.0229 -22.39
  53.0395 C4H5+ 1 53.0386 18.17
  54.0349 C3H4N+ 1 54.0338 20.06
  65.0384 C5H5+ 1 65.0386 -3.27
  77.0386 C6H5+ 1 77.0386 -0.27
  78.0463 C6H6+ 1 78.0464 -1.42
  79.0407 C5H5N+ 1 79.0417 -11.68
  79.0537 C6H7+ 1 79.0542 -6.29
  80.0482 C5H6N+ 1 80.0495 -15.32
  91.054 C7H7+ 1 91.0542 -2.03
  92.0487 C6H6N+ 1 92.0495 -8.62
  93.0697 C7H9+ 1 93.0699 -2.22
  94.0647 C6H8N+ 1 94.0651 -4.07
  103.0544 C8H7+ 1 103.0542 1.94
  104.0506 C7H6N+ 1 104.0495 10.59
  105.0563 C7H7N+ 1 105.0573 -9.51
  117.0563 C8H7N+ 1 117.0573 -8.68
  118.0653 C8H8N+ 1 118.0651 1.15
  119.0727 C8H9N+ 1 119.073 -2.12
  120.0803 C8H10N+ 1 120.0808 -3.56
  148.0866 C8H10N3+ 1 148.0869 -2.35
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.0218 372 12
  53.0395 445.4 15
  54.0349 857.5 29
  65.0384 209.5 7
  77.0386 12016.7 416
  78.0463 640.9 22
  79.0407 202.7 7
  79.0537 616.8 21
  80.0482 547.3 18
  91.054 7030 243
  92.0487 578.4 20
  93.0697 9486.6 329
  94.0647 1478.4 51
  103.0544 3308.4 114
  104.0506 382.2 13
  105.0563 445.9 15
  117.0563 420.9 14
  118.0653 716.5 24
  119.0727 643.6 22
  120.0803 3460.7 120
  148.0866 28800.7 999
//