ACCESSION: MSBNK-BAFG-CSL23111012895
RECORD_TITLE: 1-Hexyl-3-methylimidazolium; LC-ESI-QTOF; MS2; 70 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$NAME: 1-Hexyl-3-methylimidazolium
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₀H₁₉N₂⁺
CH$EXACT_MASS: 167.1543
CH$SMILES: CCCCCCN1C=C[N+](=C1)C
CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1
CH$LINK: CAS 85100-82-9
CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 5.732 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 167.1543
MS$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$SPLASH: splash10-000x-9000000000-19d7068ba580118430c6
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  39.0233 1.7 653
  41.0386 2.1 806
  42.0336 1.6 614
  43.0548 0.7 268
  56.05 0.8 307
  68.0359 0.6 230
  81.043 0.7 268
  82.053 0.7 268
  83.0589 2.6 999
  95.0597 1.3 499
//