ACCESSION: MSBNK-BAFG-CSL23111015785
RECORD_TITLE: Benzotriazole; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
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$NAME: Benzotriazole
CH$COMPOUND_CLASS: Industrial_process; Industrial_process; Industrial_process; Antimicrobial; Personal_care_product
CH$FORMULA: C₆H₅N₃
CH$EXACT_MASS: 119.0483
CH$SMILES: C1=CC2=NNN=C2C=C1
CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
CH$LINK: CAS 95-14-7
CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 5.876 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 120.0556
MS$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$SPLASH: splash10-000i-9000000000-b7efb6a8d3fe83777a96
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  35.9999 2.6 68
  37.0074 13.2 348
  38.0031 0.6 15
  38.0152 11.1 293
  39.0231 37.8 999
  40.0183 1.3 34
  42.0351 0.5 13
  43.0291 1.3 34
  49.0075 1.1 29
  50.015 4.8 126
  51.0112 0.6 15
  51.0227 2.9 76
  52.0181 2.8 74
  61.0067 0.9 23
  62.0149 2.2 58
  63.0229 4.4 116
  64.0173 0.8 21
  64.0285 0.6 15
  65.0261 0.7 18
  65.038 3.3 87
  74.0144 0.8 21
  75.0101 0.4 10
  76.0184 1 26
//