ACCESSION: MSBNK-NaToxAq-NA003373
RECORD_TITLE: Dicyclohexylamine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2356

CH$NAME: Dicyclohexylamine
CH$NAME: N-cyclohexylcyclohexanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₃N
CH$EXACT_MASS: 181.1830
CH$SMILES: C1CCC(CC1)NC1CCCCC1
CH$IUPAC: InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2
CH$LINK: CAS 122-39-4
CH$LINK: CHEBI 34694
CH$LINK: KEGG C14686
CH$LINK: PUBCHEM CID:7582
CH$LINK: INCHIKEY XBPCUCUWBYBCDP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7301
CH$LINK: COMPTOX DTXSID6025018

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.471 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.1902
MS$FOCUSED_ION: PRECURSOR_M/Z 182.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-001i-9200000000-6f70f85fe186aab3b84b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.17
  83.0855 C6H11+ 1 83.0855 0.15
  98.0963 C6H12N+ 1 98.0964 -1.48
  100.1121 C6H14N+ 1 100.1121 0.08
  182.1903 C12H24N+ 1 182.1903 -0.13
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0541 70891.9 303
  83.0855 233345.3 999
  98.0963 1760.4 7
  100.1121 53866.9 230
  182.1903 34999.2 149
//