ACCESSION: MSBNK-Athens_Univ-AU258704
RECORD_TITLE: Dodemorph; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.803 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$SPLASH: splash10-014i-0900000000-758b7dd355d99ba7643e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1063 C6H14NO+ 1 116.107 -6.24
  130.0639 C9H8N+ 1 130.0651 -9.42
  132.079 C9H10N+ 1 132.0808 -13.57
  133.0865 C9H11N+ 1 133.0886 -15.68
  134.095 C9H12N+ 1 134.0964 -10.38
  144.0776 C10H10N+ 1 144.0808 -21.88
  145.0869 C10H11N+ 1 145.0886 -11.95
  146.0948 C10H12N+ 1 146.0964 -11.38
  148.1112 C10H14N+ 1 148.1121 -5.73
  150.0095 C11H2O+ 1 150.01 -3.45
  160.1101 C11H14N+ 1 160.1121 -12.41
  162.1267 C11H16N+ 1 162.1277 -6.12
  164.1061 C10H14NO+ 1 164.107 -5.19
  192.1358 C12H18NO+ 1 192.1383 -12.99
  282.2775 C18H36NO+ 1 282.2791 -5.89
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.1063 7256 999
  130.0639 508 69
  132.079 1008 138
  133.0865 856 117
  134.095 868 119
  144.0776 412 56
  145.0869 1232 169
  146.0948 628 86
  148.1112 1092 150
  150.0095 452 62
  160.1101 2812 387
  162.1267 592 81
  164.1061 372 51
  192.1358 572 78
  282.2775 496 68
//