ACCESSION: MSBNK-BAFG-CSL23111012911
RECORD_TITLE: 1-Methyl-3-octylimidazolium; LC-ESI-QTOF; MS2; 80 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$NAME: 1-Methyl-3-octylimidazolium
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₂H₂₃N₂⁺
CH$EXACT_MASS: 195.1856
CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C
CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1
CH$LINK: CAS 178631-03-3
CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 7.538 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 195.1856
MS$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$SPLASH: splash10-000x-9000000000-387bee2af0dd9f061d74
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  37.0081 0.6 124
  38.0158 0.6 124
  39.0238 3.2 666
  41.0393 3.2 666
  42.0343 3.9 811
  43.0546 1.1 228
  54.0342 0.5 104
  56.049 1.1 228
  67.0292 0.4 83
  68.0379 1.1 228
  81.0432 1.1 228
  82.0517 0.7 145
  83.0594 4.8 999
  95.0584 1.6 333
//