ACCESSION: MSBNK-Athens_Univ-AU285506
RECORD_TITLE: N,N-Dimethyltetradecylamine; LC-ESI-QTOF; MS2; CE: Ramp 19.5-29.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.5-29.3 eV
AC$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 11.820 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$FOCUSED_ION: BASE_PEAK 242.2837
MS$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$SPLASH: splash10-0006-0090000000-af39b042ecebdf76ae60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.0649 C2H8N+ 1 46.0651 -4.01
  57.0693 C4H9+ 1 57.0699 -10.83
  71.0851 C5H11+ 1 71.0855 -6.54
  85.101 C6H13+ 1 85.1012 -2.35
  242.2843 C16H36N+ 1 242.2842 0.1
  243.2876 C15[13]CH36N+ 1 243.2881 -2.14
  244.2905 C14[13]C2H36N+ 1 244.2915 -4.05
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  46.0649 7340 21
  57.0693 16972 50
  71.0851 7368 21
  85.101 2484 7
  242.2843 338204 999
  243.2876 67516 199
  244.2905 5052 14
//