MassBank Record: AU285503

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N,N-Dimethyltetradecylamine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU285503
RECORD_TITLE: N,N-Dimethyltetradecylamine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2855

CH$NAME: N,N-Dimethyltetradecylamine
CH$NAME: N,N-dimethyltetradecan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H35N
CH$EXACT_MASS: 241.276950099999993426536093465983867645263671875
CH$SMILES: CCCCCCCCCCCCCCN(C)C
CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3
CH$LINK: CAS 112-75-4
CH$LINK: CHEMSPIDER 7919
CH$LINK: COMPTOX DTXSID4026927
CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8211

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.794 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 242.2835
MS$FOCUSED_ION: PRECURSOR_M/Z 242.2842
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0090000000-c78111ed626a9bb43e2a
PK$ANNOTATION: 242.284 C16H36N+ 1 242.2842 -1.07
  243.2867 C15[13]CH36N+ 1 243.2881 -5.92
  244.2902 C14[13]C2H36N+ 1 244.2915 -5.25
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  242.284 107144 999
  243.2867 20572 191
  244.2902 1696 15
//