ACCESSION: MSBNK-Athens_Univ-AU258705
RECORD_TITLE: Dodemorph; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2587

CH$NAME: Dodemorph
CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₅NO
CH$EXACT_MASS: 281.2718647
CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 282.279
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00ls-0900000000-3f09fb4fd11db343fde4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1059 C6H14NO+ 1 116.107 -9.72
  117.0551 C8H7N+ 1 117.0573 -18.93
  130.0642 C9H8N+ 1 130.0651 -6.78
  132.0796 C9H10N+ 1 132.0808 -9.05
  134.095 C9H12N+ 1 134.0964 -10.62
  144.0791 C10H10N+ 1 144.0808 -11.85
  145.0874 C10H11N+ 1 145.0886 -8.15
  146.0934 C10H12N+ 1 146.0964 -21.01
  148.1105 C10H14N+ 1 148.1121 -10.94
  150.0111 C11H2O+ 1 150.01 6.98
  160.1098 C11H14N+ 1 160.1121 -14.45
  162.126 C11H16N+ 1 162.1277 -10.66
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.1059 2108 999
  117.0551 300 142
  130.0642 724 343
  132.0796 1152 545
  134.095 1012 479
  144.0791 532 252
  145.0874 668 316
  146.0934 348 164
  148.1105 692 327
  150.0111 304 144
  160.1098 504 238
  162.126 420 199
//