ACCESSION: MSBNK-Antwerp_Univ-AN124909
RECORD_TITLE: 5,6-Dimethylbenzotriazole; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1090
AC$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 45726.97
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$SPLASH: splash10-0ufr-9000000000-4c48ac37ed3faaa6220d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 3.52
  51.0235 C4H3+ 1 51.0229 11.55
  52.0301 C4H4+ 1 52.0308 -12.4
  53.0395 C4H5+ 1 53.0386 17.95
  54.0344 C3H4N+ 1 54.0338 10.12
  63.0233 C5H3+ 1 63.0229 6.6
  65.0389 C5H5+ 1 65.0386 5.57
  66.0457 C5H6+ 1 66.0464 -10.67
  67.053 C5H7+ 1 67.0542 -18.03
  77.0387 C6H5+ 1 77.0386 1.09
  78.034 C5H4N+ 1 78.0338 1.61
  79.0537 C6H7+ 1 79.0542 -6.92
  80.0489 C5H6N+ 1 80.0495 -6.68
  91.0545 C7H7+ 1 91.0542 3.19
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0582 C6H7N+ 1 93.0573 9.16
  104.0498 C7H6N+ 1 104.0495 3.22
  105.0565 C7H7N+ 1 105.0573 -7.78
  118.0656 C8H8N+ 1 118.0651 4.01
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0153 563.7 53
  51.0235 10482.6 986
  52.0301 558 52
  53.0395 1874.3 176
  54.0344 688.4 64
  63.0233 480.3 45
  65.0389 4600.2 432
  66.0457 696.3 65
  67.053 215.6 20
  77.0387 10618 999
  78.034 1791.3 168
  79.0537 212.5 19
  80.0489 1502 141
  91.0545 3803.9 357
  92.0495 612.9 57
  93.0582 637.5 59
  104.0498 2392.3 225
  105.0565 271.9 25
  118.0656 485.6 45
//