ACCESSION: MSBNK-BAFG-CSL2311094375
RECORD_TITLE: 5,6-Dimethyl-1H-benzotriazol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004l-9200000000-23c06cd3203952f615ce
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0441 7.8 26
  65.0428 36.2 121
  66.0498 5.3 17
  77.0421 298.6 999
  78.0372 4.6 15
  78.0481 16.7 55
  79.0564 6.4 21
  80.0521 22 73
  91.0562 118.2 395
  92.0507 7.6 25
  93.0658 45.2 151
  94.0661 5 16
  102.0469 5.1 17
  103.0545 13.4 44
  104.05 74.3 248
  105.0569 15 50
  117.0566 4.7 15
  118.065 24.8 82
  119.0726 9.4 31
  120.0814 5.4 18
  148.0866 16 53
//