ACCESSION: MSBNK-BAFG-CSL23111014893
RECORD_TITLE: N,N-Dimethyldecanamide; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: N,N-Dimethyldecanamide
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₂H₂₅NO
CH$EXACT_MASS: 199.1936
CH$SMILES: CCCCCCCCCC(=O)N(C)C
CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3
CH$LINK: CAS 14433-76-2
CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.577 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 200.2009
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-9000000000-4dbc4f6a4bddb8e4f3ac
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  30.0329 1.6 18
  37.0066 2 22
  38.0023 2.1 23
  38.0142 1.8 20
  39.0226 29.2 332
  41.0384 87.7 999
  42.0323 1.2 13
  43.0172 1.8 20
  43.0539 67.7 771
  44.0492 61.6 701
  45.0569 18.3 208
  46.0649 77.2 879
  55.0172 9.9 112
  55.04 1.2 13
  55.0531 5 56
  56.012 1.4 15
  57.0328 3.8 43
  57.0691 14.9 169
  58.0276 2.2 25
  58.064 0.9 10
  67.0533 2 22
  69.0683 1.1 12
  72.0437 69.6 792
  72.0786 1.3 14
  81.0683 1.1 12
  87.0668 3.9 44
  100.0744 21.3 242
  102.0901 1.6 18
//