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MassBank Record: AU285406

N,N-Dimethyldecylamine; LC-ESI-QTOF; MS2; CE: Ramp 17.5-26.3 eV; R=35000; [M+H]+

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

ACCESSION: AU285406
RECORD_TITLE: N,N-Dimethyldecylamine; LC-ESI-QTOF; MS2; CE: Ramp 17.5-26.3 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.5-26.3 eV
AC$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 8.581 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$FOCUSED_ION: BASE_PEAK 186.2209
MS$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$SPLASH: splash10-000i-0900000000-953313cb003cc72cec67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.0648 C2H8N+ 1 46.0651 -7.82
  57.0692 C4H9+ 1 57.0699 -11.36
  71.085 C5H11+ 1 71.0855 -7.46
  85.0994 C6H13+ 1 85.1012 -20.87
  186.2209 C12H28N+ 1 186.2216 -4.15
  187.2244 C11[13]CH28N+ 1 187.2255 -6.02
  188.2277 C10[13]C2H28N+ 1 188.2289 -6.37
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  46.0648 1552 24
  57.0692 2688 42
  71.085 480 7
  85.0994 336 5
  186.2209 62472 999
  187.2244 6752 107
  188.2277 660 10
//

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