MassBank Record: MSBNK-BAFG-CSL23111015492
ACCESSION: MSBNK-BAFG-CSL23111015492
RECORD_TITLE: Dimethyldioctylammonium; LC-ESI-QTOF; MS2; 120 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$NAME: Dimethyldioctylammonium
CH$COMPOUND_CLASS: Antimicrobial
CH$FORMULA: C18H40N+
CH$EXACT_MASS: 270.3155
CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC
CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1
CH$LINK: CAS
20256-55-7
CH$LINK: INCHIKEY
MELGLHXCBHKVJG-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 11.669 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 270.3155
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-9000000000-58306fefe6ee63c0fe7f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
30.0343 0.8 74
35.9995 0.6 56
37.0077 3 280
38.0029 1.1 102
38.0152 2.3 214
39.0232 10.7 999
41.0388 4.8 448
42.0342 8.1 756
43.0417 2.2 205
43.0533 0.6 56
44.05 0.7 65
46.0652 1.3 121
53.0135 0.7 65
56.0497 1.3 121
58.0646 6.2 578
//