ACCESSION: MSBNK-BAFG-CSL23111012905
RECORD_TITLE: 1-Methyl-3-octylimidazolium; 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$NAME: 1-Methyl-3-octylimidazolium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-0016-9000000000-874481787063f3d19e95
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.0231 3 999
  41.0265 0.7 233
  41.0389 2.2 732
  42.0343 2.2 732
  43.0548 0.9 299
  54.0335 0.6 199
  56.0486 0.6 199
  67.0282 0.7 233
  68.0354 0.9 299
  68.0498 0.4 133
  81.0426 1.1 366
  82.051 0.5 166
  83.0591 2 666
  95.0588 2.1 699
//