ACCESSION: MSBNK-BAFG-CSL23111012908
RECORD_TITLE: 1-Methyl-3-octylimidazolium; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-000f-9000000000-801f7aafa85500eca328
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  37.0084 0.6 187
  38.0164 0.6 187
  39.0236 3.2 999
  41.027 0.6 187
  41.0392 2 624
  42.0349 1.9 593
  43.0553 0.8 249
  54.034 0.7 218
  56.0508 0.5 156
  67.0298 0.6 187
  68.0355 0.8 249
  68.0493 0.5 156
  81.0437 0.9 280
  82.0526 0.4 124
  83.0597 0.7 218
  95.0585 1.3 405
//