MassBank Record: MSBNK-Athens_Univ-AU285306
ACCESSION: MSBNK-Athens_Univ-AU285306
RECORD_TITLE: N,N-Dimethyldodecylamine; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.5-27.8 eV
AC$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 10.414 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$FOCUSED_ION: BASE_PEAK 432.2383
MS$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-0090000000-0fee0a7eb7ec884f9caf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
46.0648 C2H8N+ 1 46.0651 -6.22
57.0692 C4H9+ 1 57.0699 -12.29
71.0851 C5H11+ 1 71.0855 -5.43
214.2528 C14H32N+ 1 214.2529 -0.55
215.2563 C13[13]CH32N+ 1 215.2568 -2.23
216.2587 C12[13]C2H32N+ 1 216.2602 -6.83
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
46.0648 2812 14
57.0692 5868 29
71.0851 2484 12
214.2528 196608 999
215.2563 27528 139
216.2587 1864 9
//