MassBank Record: MSBNK-BAFG-CSL23111027103
ACCESSION: MSBNK-BAFG-CSL23111027103
RECORD_TITLE: N-Ethylcyclohexylamine; LC-ESI-QTOF; MS2; 70 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$NAME: N-Ethylcyclohexylamine
CH$COMPOUND_CLASS:
CH$FORMULA: C8H17N
CH$EXACT_MASS: 127.1361
CH$SMILES: CCNC1CCCCC1
CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3
CH$LINK: CAS
5459-93-8
CH$LINK: INCHIKEY
AGVKXDPPPSLISR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.828 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 128.1434
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-9000000000-8c1f045705af10a231a1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
35.9997 1.9 43
37.008 16.8 380
38.0036 2.6 58
38.0152 13.1 296
39.0233 44.1 999
41.0389 5 113
53.0123 0.8 18
53.0384 1.1 24
55.0538 1 22
//
system version 2.2.8-SNAPSHOT