MassBank Record: MSBNK-BAFG-CSL23111015504
ACCESSION: MSBNK-BAFG-CSL23111015504
RECORD_TITLE: Dimethyldioctylammonium; 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$NAME: Dimethyldioctylammonium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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: splash10-052f-9000000000-7df5198393d15d3508b0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
30.0344 1.4 51
37.0079 1.9 69
38.0036 1.4 51
39.0235 13.8 503
41.0389 15.8 576
42.0338 6.4 233
43.0421 1.7 61
43.0543 6.2 226
44.0498 1.8 65
46.0655 5.2 189
56.0496 2.2 80
58.0649 27.4 999
//