ACCESSION: MSBNK-BAFG-CSL23111012392
RECORD_TITLE: 1-Benzyl-3-methylimidazolium; LC-ESI-QTOF; MS2; 90 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$NAME: 1-Benzyl-3-methylimidazolium
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₁H₁₃N₂⁺
CH$EXACT_MASS: 173.1073
CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1
CH$LINK: CAS 52461-82-2
CH$LINK: INCHIKEY COSSPXYCRNRXRX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4.93 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 173.1073
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-02ti-9000000000-acb1a19249af494a5127
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  37.0077 1.6 120
  38.0158 1.3 97
  39.0236 9 676
  50.0147 1.3 97
  51.0228 2 150
  61.0072 1.3 97
  62.0149 3 225
  63.0228 3.8 285
  65.0384 13.3 999
  91.0519 3.3 247
//