ACCESSION: MSBNK-BAFG-CSL23111012367
RECORD_TITLE: 1-Butyl-2,3-dimethylimidazolium; 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$NAME: 1-Butyl-2,3-dimethylimidazolium
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₁₇N₂⁺
CH$EXACT_MASS: 153.1386
CH$SMILES: CCCCN1C=C[N+](=C1C)C
CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1
CH$LINK: CAS 108203-89-0
CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-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 4.733 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 153.1386
MS$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$SPLASH: splash10-000i-9000000000-7be5f27c30c1995c2c9a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  35.9994 0.4 95
  37.0075 1.4 333
  38.0153 1.1 261
  39.023 4.2 999
  40.0187 0.5 118
  41.0263 0.4 95
  41.039 1.2 285
  42.034 1.3 309
  54.0335 1.6 380
  56.0498 0.7 166
  68.0488 0.5 118
  81.0443 1.2 285
//