MassBank Record: MSBNK-BAFG-CSL23111027727
ACCESSION: MSBNK-BAFG-CSL23111027727
RECORD_TITLE: N,N-Dicyclohexylmethylamine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-eb7e2a6c168e125a133e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
32.0503 2.6 27
35.9998 4.4 46
37.0077 32 336
38.0041 3.5 36
38.0154 32.4 341
39.0238 94.9 999
41.0394 7.2 75
52.0073 1.2 12
53.0145 2.3 24
53.0395 1.7 17
55.0555 1.2 12
//
system version 2.2.8-SNAPSHOT