MassBank Record: MSBNK-Athens_Univ-AU285402
ACCESSION: MSBNK-Athens_Univ-AU285402
RECORD_TITLE: N,N-Dimethyldecylamine; 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 2854
CH$NAME: N,N-Dimethyldecylamine
CH$NAME: N,N-dimethyldecan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H27N
CH$EXACT_MASS: 185.2143499
CH$SMILES: CCCCCCCCCCN(C)C
CH$IUPAC: InChI=1S/C12H27N/c1-4-5-6-7-8-9-10-11-12-13(2)3/h4-12H2,1-3H3
CH$LINK: CAS
1120-24-7
CH$LINK: PUBCHEM
CID:70711
CH$LINK: INCHIKEY
YWWNNLPSZSEZNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
63876
CH$LINK: COMPTOX
DTXSID1049566
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 8.583 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$FOCUSED_ION: BASE_PEAK 186.2203
MS$FOCUSED_ION: PRECURSOR_M/Z 186.2216
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: splash10-000i-0900000000-5744ad5ff598a94022ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
186.2201 C12H28N+ 1 186.2216 -8.31
187.2233 C11[13]CH28N+ 1 187.2255 -12.1
188.2258 C10[13]C2H28N+ 1 188.2289 -16.49
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
186.2201 51352 999
187.2233 7940 154
188.2258 564 10
//