ACCESSION: MSBNK-BAFG-CSL23111012361
RECORD_TITLE: 1-Butyl-2,3-dimethylimidazolium; 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$NAME: 1-Butyl-2,3-dimethylimidazolium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-000l-9000000000-c054c5357929ca356604
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  37.0078 1.3 259
  38.0153 1 199
  39.0229 5 999
  40.0181 0.5 99
  41.0259 0.7 139
  41.0385 2 399
  42.0335 1.9 379
  54.0328 1.8 359
  56.0489 1.1 219
  68.049 0.8 159
  81.0432 1.8 359
  95.0583 0.5 99
//