ACCESSION: MSBNK-UFZ-WANA2382155BE0PH
RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Dodemorph
CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₅NO
CH$EXACT_MASS: 281.27186474
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.640 min

MS$FOCUSED_ION: BASE_PEAK 282.2799
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3167902.5
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 3.11.2

PK$SPLASH: splash10-014j-9700000000-c3c414938126afd8493c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.04
  57.0698 C4H9+ 1 57.0699 -0.91
  58.0651 C3H8N+ 1 58.0651 -0.8
  69.07 C5H9+ 1 69.0699 1.47
  71.0857 C5H11+ 1 71.0855 2.17
  83.0858 C6H11+ 1 83.0855 2.98
  85.1014 C6H13+ 1 85.1012 2.39
  97.1015 C7H13+ 1 97.1012 3.65
  98.0968 C6H12N+ 1 98.0964 3.4
  109.1016 C8H13+ 1 109.1012 3.91
  111.1172 C8H15+ 1 111.1168 3.56
  116.1074 C6H14NO+ 1 116.107 3.12
  282.2798 C18H36NO+ 1 282.2791 2.31
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0542 40246.9 119
  57.0698 6171.1 18
  58.0651 9030.6 26
  69.07 62618.7 186
  71.0857 2120.3 6
  83.0858 42449 126
  85.1014 2906.3 8
  97.1015 41657.7 123
  98.0968 237034.9 704
  109.1016 2374.4 7
  111.1172 8696.3 25
  116.1074 335913.7 999
  282.2798 11279.8 33
//