ACCESSION: MSBNK-Athens_Univ-AU258703
RECORD_TITLE: Dodemorph; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.777 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$FOCUSED_ION: BASE_PEAK 282.2787
MS$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$SPLASH: splash10-00lr-0890000000-16855044b68153ffdf6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1063 C6H14NO+ 1 116.107 -5.95
  123.1161 C9H15+ 1 123.1168 -6.3
  132.0785 C9H10N+ 1 132.0808 -16.92
  133.0874 C9H11N+ 1 133.0886 -8.95
  134.0953 C9H12N+ 1 134.0964 -8.4
  144.082 C10H10N+ 1 144.0808 8.31
  145.0871 C10H11N+ 1 145.0886 -10.43
  146.0942 C10H12N+ 1 146.0964 -15.54
  148.1099 C10H14N+ 1 148.1121 -14.43
  160.1103 C11H14N+ 1 160.1121 -10.86
  162.1258 C11H16N+ 1 162.1277 -12.02
  163.1328 C11H17N+ 1 163.1356 -16.65
  165.1623 C12H21+ 1 165.1638 -8.84
  192.1371 C12H18NO+ 1 192.1383 -6.11
  221.1353 C17H17+ 1 221.1325 12.61
  282.2785 C18H36NO+ 1 282.2791 -2.38
  283.2816 C17[13]CH36NO+ 1 283.283 -5
  284.2848 C16[13]C2H36NO+ 1 284.2864 -5.69
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  116.1063 53228 829
  123.1161 656 10
  132.0785 604 9
  133.0874 544 8
  134.0953 1084 16
  144.082 400 6
  145.0871 952 14
  146.0942 792 12
  148.1099 1628 25
  160.1103 6400 99
  162.1258 1696 26
  163.1328 388 6
  165.1623 460 7
  192.1371 3920 61
  221.1353 392 6
  282.2785 64096 999
  283.2816 16068 250
  284.2848 1224 19
//