ACCESSION: MSBNK-BAFG-CSL2311094381
RECORD_TITLE: 5,6-Dimethyl-1H-benzotriazol; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 5,6-Dimethyl-1H-benzotriazol
CH$COMPOUND_CLASS: Industrial_process; Antimicrobial
CH$FORMULA: C₈H₉N₃
CH$EXACT_MASS: 147.0796
CH$SMILES: Cc1cc2n[nH]nc2cc1C
CH$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: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.012 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 148.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00or-9000000000-b09aacd35050df00747a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.0447 1.1 70
  49.0418 0.5 32
  52.0257 6.6 422
  54.0398 1.1 70
  65.043 14.2 909
  66.0393 0.7 44
  67.0555 0.6 38
  73.0101 0.6 38
  74.0184 3.9 249
  75.0257 2.2 140
  76.0305 1.2 76
  77.0414 15.6 999
  78.0368 9.6 614
  80.0518 2.3 147
  89.0398 2.4 153
  90.0505 0.9 57
  91.0554 4.8 307
  92.0517 0.5 32
  104.0505 2.9 185
  117.0567 1 64
//