ACCESSION: MSBNK-BAFG-CSL23111016255
RECORD_TITLE: 1-Ethyl-3-methylimidazolium; LC-ESI-QTOF; MS2; 50 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$NAME: 1-Ethyl-3-methylimidazolium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₆H₁₁N₂⁺
CH$EXACT_MASS: 111.0917
CH$SMILES: CCN1C=C[N+](=C1)C
CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1
CH$LINK: CAS 65039-03-4
CH$LINK: INCHIKEY NJMWOUFKYKNWDW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 1.341 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 111.0917
MS$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$SPLASH: splash10-0006-9000000000-21c2d999988c68d9c1a1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.0304 4 163
  42.038 24.4 999
  54.038 4.4 180
  56.0526 4.6 188
  67.0322 2.9 118
  68.0397 5.8 237
  81.0468 4.7 192
  83.0621 6.2 253
  95.0617 4.6 188
//