ACCESSION: MSBNK-Athens_Univ-AU285001
RECORD_TITLE: N-Methyldodecylamine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.498 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$FOCUSED_ION: BASE_PEAK 200.2365
MS$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$SPLASH: splash10-0udi-0090000000-54369bddee6e16273efa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  200.2366 C13H30N+ 1 200.2373 -3.49
  201.2397 C12[13]CH30N+ 1 201.2412 -7.49
  202.243 C11[13]C2H30N+ 1 202.2445 -7.65
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  200.2366 1522292 999
  201.2397 207612 136
  202.243 12584 8
//