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MassBank Record: AU285302

N,N-Dimethyldodecylamine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

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

ACCESSION: AU285302
RECORD_TITLE: N,N-Dimethyldodecylamine; 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 2853

CH$NAME: N,N-Dimethyldodecylamine
CH$NAME: N,N-dimethyldodecan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H31N
CH$EXACT_MASS: 213.2456500
CH$SMILES: CCCCCCCCCCCCN(C)C
CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3
CH$LINK: CAS 112-18-5
CH$LINK: PUBCHEM CID:8168
CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7876
CH$LINK: COMPTOX DTXSID1026906

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 10.389 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$FOCUSED_ION: BASE_PEAK 432.2372
MS$FOCUSED_ION: PRECURSOR_M/Z 214.2529
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$SPLASH: splash10-03di-0090000000-a7d46d642fece5917e69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  214.2521 C14H32N+ 1 214.2529 -4.02
  215.2556 C13[13]CH32N+ 1 215.2568 -5.81
  216.2587 C12[13]C2H32N+ 1 216.2602 -7.02
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  214.2521 309120 999
  215.2556 45488 147
  216.2587 3392 10
//

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