MassBank Record: MSBNK-BAFG-CSL23111015509
ACCESSION: MSBNK-BAFG-CSL23111015509
RECORD_TITLE: Oleyltrimethylammonium; LC-ESI-QTOF; MS2; 70 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$NAME: Oleyltrimethylammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C21H44N+
CH$EXACT_MASS: 310.3468
CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1
CH$LINK: CAS
48074-73-3
CH$LINK: INCHIKEY
QYWVQMLYIXYLRE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 13.666 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 310.3468
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: splash10-0btc-9000000000-9711b340592c674184a6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
39.0233 1.6 218
41.0387 2.5 342
43.0549 0.6 82
44.0497 5.5 752
45.0573 2.4 328
53.0384 0.5 68
55.0539 6.2 848
58.0645 3.7 506
60.0806 7.3 999
69.069 0.8 109
114.1246 0.7 95
//
system version 2.2.6-SNAPSHOT