ACCESSION: MSBNK-BAFG-CSL23111015796
RECORD_TITLE: Benzotriazole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-014r-9000000000-e7916f09ed6bfeee9194
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  35.9997 1.5 19
  37.0074 7.3 96
  38.015 6.6 87
  39.0232 59.9 794
  40.0183 0.8 10
  42.0337 0.8 10
  43.0296 1.1 14
  50.0152 1.2 15
  51.0227 3.3 43
  52.0184 1.4 18
  63.0227 1.5 19
  64.0306 1.2 15
  65.0385 75.3 999
  66.0337 4 53
  91.0415 1.1 14
  92.049 4 53
  120.0551 4.8 63
//