ACCESSION: MSBNK-UFZ-WANA238225AF82PH
RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.713 min

MS$FOCUSED_ION: BASE_PEAK 116.9862
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1338963
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$SPLASH: splash10-0002-9100000000-63f00e6d3bdb4fa4efea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.87
  58.0649 C3H8N+ 1 58.0651 -4.51
  59.049 C3H7O+ 1 59.0491 -2.82
  67.054 C5H7+ 1 67.0542 -3.61
  69.0697 C5H9+ 1 69.0699 -2.84
  70.0649 C4H8N+ 1 70.0651 -2.61
  71.0853 C5H11+ 1 71.0855 -2.78
  79.0541 C6H7+ 1 79.0542 -1.13
  81.0698 C6H9+ 1 81.0699 -0.78
  83.0854 C6H11+ 1 83.0855 -1.11
  95.0856 C7H11+ 1 95.0855 0.3
  96.0807 C6H10N+ 1 96.0808 -0.4
  97.1011 C7H13+ 1 97.1012 -0.82
  98.0963 C6H12N+ 1 98.0964 -0.79
  109.1013 C8H13+ 1 109.1012 1.17
  116.1069 C6H14NO+ 1 116.107 -0.74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0696 289895.5 33
  58.0649 272337.3 31
  59.049 61802.4 7
  67.054 94061.7 10
  69.0697 2525100 287
  70.0649 568390.9 64
  71.0853 41527.1 4
  79.0541 103127.9 11
  81.0698 411051.2 46
  83.0854 984730.8 112
  95.0856 125121.6 14
  96.0807 59594.4 6
  97.1011 263009.4 29
  98.0963 8762466 999
  109.1013 80147.7 9
  116.1069 1652327.1 188
//