MassBank Record: MSBNK-BAFG-CSL23111012357
ACCESSION: MSBNK-BAFG-CSL23111012357
RECORD_TITLE: 1-Butyl-2,3-dimethylimidazolium; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-052v-9000000000-f452d1ba9d741890b0c6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
37.007 1 181
38.0151 0.8 145
39.0231 5.5 999
41.0257 0.7 127
41.0388 3.1 563
42.0339 1.4 254
54.0347 1.1 199
56.0493 5.5 999
68.0495 1.1 199
81.0434 1.4 254
95.0578 1.9 345
97.0735 2.3 417
//