ACCESSION: MSBNK-BAFG-CSL23111027723
RECORD_TITLE: N,N-Dicyclohexylmethylamine; LC-ESI-QTOF; MS2; 80 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$NAME: N,N-Dicyclohexylmethylamine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₃H₂₅N
CH$EXACT_MASS: 195.1987
CH$SMILES: CN(C1CCCCC1)C2CCCCC2
CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3
CH$LINK: CAS 7560-83-0
CH$LINK: INCHIKEY GSCCALZHGUWNJW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 6.52 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 196.206
MS$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$SPLASH: splash10-000i-9000000000-dc542963a30157e536b0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  32.0501 9.1 85
  35.9999 2.2 20
  37.0079 15.3 143
  38.0035 3.4 31
  38.0154 14.8 138
  39.0237 106.6 999
  41.0394 43.8 410
  43.0547 1.6 14
  53.0142 1.4 13
  53.039 7.7 72
  55.0552 56.4 528
//