ACCESSION: MSBNK-UFZ-WANA2382237762PH
RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00kb-9100000000-e4a08fe976d38bc2ab00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.5
  55.054 C4H7+ 1 55.0542 -4.31
  56.0492 C3H6N+ 1 56.0495 -4.48
  57.0696 C4H9+ 1 57.0699 -4.14
  58.0649 C3H8N+ 1 58.0651 -3.78
  59.0489 C3H7O+ 1 59.0491 -3.79
  67.0541 C5H7+ 1 67.0542 -1.9
  69.0697 C5H9+ 1 69.0699 -1.96
  70.065 C4H8N+ 1 70.0651 -2.06
  71.0854 C5H11+ 1 71.0855 -1.38
  74.06 C3H8NO+ 1 74.06 -0.85
  79.0542 C6H7+ 1 79.0542 -0.45
  81.0698 C6H9+ 1 81.0699 -0.41
  83.0855 C6H11+ 1 83.0855 -0.38
  85.1012 C6H13+ 1 85.1012 0.36
  95.0855 C7H11+ 1 95.0855 -0.02
  96.0808 C6H10N+ 1 96.0808 -0.24
  97.1012 C7H13+ 1 97.1012 0.59
  98.0964 C6H12N+ 1 98.0964 -0.02
  109.1012 C8H13+ 1 109.1012 0.4
  111.1168 C8H15+ 1 111.1168 -0.08
  114.0908 C6H12NO+ 1 114.0913 -4.37
  116.107 C6H14NO+ 1 116.107 -0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0384 24794.2 5
  55.054 1071073.1 244
  56.0492 168081.8 38
  57.0696 116809.1 26
  58.0649 79663.9 18
  59.0489 24746.5 5
  67.0541 40053.6 9
  69.0697 1059049.5 242
  70.065 164958.8 37
  71.0854 24714.9 5
  74.06 13665 3
  79.0542 37390.4 8
  81.0698 156228.4 35
  83.0855 515582.9 117
  85.1012 6221.2 1
  95.0855 41282.1 9
  96.0808 27484.3 6
  97.1012 226448.8 51
  98.0964 4367497.5 999
  109.1012 33881.7 7
  111.1168 15543.6 3
  114.0908 8380.3 1
  116.107 1361087.8 311
//