ACCESSION: MSBNK-Athens_Univ-AU285502
RECORD_TITLE: N,N-Dimethyltetradecylamine; LC-ESI-QTOF; MS2; CE: 20 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$EXACT_MASS: 241.2769501
CH$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$LINK: PUBCHEM CID:8211
CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7919
CH$LINK: COMPTOX DTXSID4026927

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 242.2834
MS$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$SPLASH: splash10-0006-0090000000-2dd8ddd03ed084cfd6a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  242.2835 C16H36N+ 1 242.2842 -2.81
  243.2869 C15[13]CH36N+ 1 243.2881 -5.21
  244.29 C14[13]C2H36N+ 1 244.2915 -6.07
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  242.2835 1036000 999
  243.2869 145604 140
  244.29 11552 11
//