ACCESSION: MSBNK-UFZ-WANA2382213166PH
RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00kb-9300000000-e27ec273a66058ca644e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.42
  55.0541 C4H7+ 1 55.0542 -2.02
  56.0494 C3H6N+ 1 56.0495 -2.09
  57.0698 C4H9+ 1 57.0699 -1.53
  58.065 C3H8N+ 1 58.0651 -1.62
  59.049 C3H7O+ 1 59.0491 -2.56
  67.0542 C5H7+ 1 67.0542 -0.2
  69.0699 C5H9+ 1 69.0699 0.25
  70.0651 C4H8N+ 1 70.0651 0.23
  71.0855 C5H11+ 1 71.0855 -0.09
  74.06 C3H8NO+ 1 74.06 -1.06
  79.0543 C6H7+ 1 79.0542 1.28
  81.07 C6H9+ 1 81.0699 1.76
  83.0857 C6H11+ 1 83.0855 1.83
  85.1014 C6H13+ 1 85.1012 2.06
  95.0858 C7H11+ 1 95.0855 2.63
  96.081 C6H10N+ 1 96.0808 2.62
  97.1015 C7H13+ 1 97.1012 2.95
  98.0966 C6H12N+ 1 98.0964 2.08
  109.1014 C8H13+ 1 109.1012 2.36
  111.117 C8H15+ 1 111.1168 1.57
  114.0915 C6H12NO+ 1 114.0913 1.24
  116.1072 C6H14NO+ 1 116.107 1.96
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0385 3647.2 4
  55.0541 153927.3 184
  56.0494 18142.7 21
  57.0698 19929.5 23
  58.065 14248.1 17
  59.049 2021.8 2
  67.0542 6829.8 8
  69.0699 188135.5 224
  70.0651 20704.9 24
  71.0855 6323 7
  74.06 2686.1 3
  79.0543 4120.7 4
  81.07 22121.5 26
  83.0857 112597.5 134
  85.1014 4396 5
  95.0858 7708.8 9
  96.081 2995.8 3
  97.1015 73183.4 87
  98.0966 835400.2 999
  109.1014 7293 8
  111.117 7940.8 9
  114.0915 2566.2 3
  116.1072 483119.8 577
//