ACCESSION: MSBNK-Athens_Univ-AU285006
RECORD_TITLE: N-Methyldodecylamine; LC-ESI-QTOF; MS2; CE: Ramp 18.0-27.0 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 2850

CH$NAME: N-Methyldodecylamine
CH$NAME: N-methyldodecan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₉N
CH$EXACT_MASS: 199.2299999
CH$SMILES: CCCCCCCCCCCCNC
CH$IUPAC: InChI=1S/C13H29N/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h14H,3-13H2,1-2H3
CH$LINK: CAS 5702-82-9
CH$LINK: PUBCHEM CID:81746
CH$LINK: INCHIKEY OMEMQVZNTDHENJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 73762
CH$LINK: COMPTOX DTXSID90223387

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.0-27.0 eV
AC$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 10.514 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$FOCUSED_ION: BASE_PEAK 200.2367
MS$FOCUSED_ION: PRECURSOR_M/Z 200.2373
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$SPLASH: splash10-0udi-3090000000-9372e413b9fc599a8847
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.57
  57.0694 C4H9+ 1 57.0699 -9.12
  58.0726 C3[13]CH9+ 1 58.0738 -20.83
  71.0852 C5H11+ 1 71.0855 -5.15
  72.0888 C4[13]CH11+ 1 72.0894 -8.07
  85.1011 C6H13+ 1 85.1012 -0.45
  200.237 C13H30N+ 1 200.2373 -1.61
  201.2401 C12[13]CH30N+ 1 201.2412 -5.39
  202.2437 C11[13]C2H30N+ 1 202.2445 -4.18
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0541 1872 7
  57.0694 57240 236
  58.0726 2276 9
  71.0852 27016 111
  72.0888 1360 5
  85.1011 8008 33
  200.237 241396 999
  201.2401 38568 159
  202.2437 1908 7
//