ACCESSION: MSBNK-KWR-KW101303
RECORD_TITLE: 4-Cyclododecyl-2,6-dimethylmorpholine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1013

CH$NAME: 4-Cyclododecyl-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₅NO
CH$EXACT_MASS: 281.2719
CH$SMILES: CC1CN(CC(C)O1)C2CCCCCCCCCCC2
CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3
CH$LINK: CAS 1593-77-7
CH$LINK: CHEBI 81960
CH$LINK: KEGG C18786
CH$LINK: PUBCHEM CID:61899
CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55760
CH$LINK: COMPTOX DTXSID5041019

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.727 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.2784
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-014i-1900000000-75872d51dd75903b866d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -2.86
  81.0696 C6H9+ 1 81.0699 -2.81
  97.101 C7H13+ 1 97.1012 -2.16
  98.0962 C6H12N+ 1 98.0964 -1.85
  111.1167 C8H15+ 1 111.1168 -1.22
  116.1067 C6H14NO+ 1 116.107 -2.4
  177.0777 C10H11NO2+ 1 177.0784 -4.05
  189.2221 C12H29O+ 1 189.2213 4.47
  189.2316 C11H29N2+ 1 189.2325 -4.74
  203.1297 C13H17NO+ 1 203.1305 -3.62
  256.1324 C16H18NO2+ 1 256.1332 -2.96
  282.2786 C18H36NO+ 1 282.2791 -2.04
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0697 189865.9 4
  81.0696 108669.2 2
  97.101 305286.9 8
  98.0962 7384284 193
  111.1167 134168.4 3
  116.1067 38088684 999
  177.0777 46898.6 1
  189.2221 67197.2 1
  189.2316 70993.9 1
  203.1297 50973.6 1
  256.1324 57672.6 1
  282.2786 406753.2 10
//