ACCESSION: MSBNK-CASMI_2016-SM845901
RECORD_TITLE: Dodemorph; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8459

CH$NAME: Dodemorph
CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₅NO
CH$EXACT_MASS: 281.27186
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.992 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00lr-4490000000-13eeb8180c6d88351f71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 3.47
  56.0497 C3H6N+ 1 56.0495 3.39
  57.0701 C4H9+ 1 57.0699 3.08
  58.0653 C3H8N+ 1 58.0651 2.43
  67.0543 C5H7+ 1 67.0542 1.75
  69.0699 C5H9+ 1 69.0699 0.84
  70.0652 C4H8N+ 1 70.0651 0.84
  71.0856 C5H11+ 1 71.0855 0.76
  79.0543 C6H7+ 1 79.0542 0.72
  81.0699 C6H9+ 1 81.0699 -0.1
  83.0855 C6H11+ 1 83.0855 -0.13
  85.1012 C6H13+ 1 85.1012 0.85
  97.1012 C7H13+ 1 97.1012 -0.21
  98.0964 C6H12N+ 1 98.0964 -0.18
  109.1012 C8H13+ 1 109.1012 -0.14
  111.1168 C8H15+ 1 111.1168 -0.4
  116.107 C6H14NO+ 1 116.107 -0.19
  282.2792 C18H36NO+ 1 282.2791 0.1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0544 17712766 34
  56.0497 3568388.5 6
  57.0701 3635671.2 7
  58.0653 3119683.5 6
  67.0543 1388243.6 2
  69.0699 39644836 77
  70.0652 3747786 7
  71.0856 2255048.2 4
  79.0543 940137.8 1
  81.0699 5074078.5 9
  83.0855 23805170 46
  85.1012 2020189.8 3
  97.1012 25484680 49
  98.0964 142671280 277
  109.1012 1187030.6 2
  111.1168 7406049 14
  116.107 270565504 526
  282.2792 512995808 999
//