ACCESSION: MSBNK-BAFG-CSL2311094379
RECORD_TITLE: 5,6-Dimethyl-1H-benzotriazol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-9100000000-8fc831bf1e105669e7b5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  52.0243 2.2 61
  52.0347 3.4 94
  53.044 4.6 128
  54.0377 1.4 39
  65.0423 22.8 636
  66.0379 1.2 33
  66.0494 3.3 92
  74.0175 3.1 86
  75.025 2.5 69
  76.0324 1.5 41
  77.0412 35.8 999
  78.0364 21.1 588
  79.0578 0.8 22
  80.0513 4.7 131
  89.0387 1.6 44
  90.047 1.3 36
  91.0553 14.1 393
  92.0491 1.4 39
  93.0575 1.3 36
  102.0467 0.7 19
  104.0493 11.6 323
  117.0565 2.2 61
  118.0651 0.9 25
//