MSBNK-CASMI_2016-SM876801.txt

ACCESSION: MSBNK-CASMI_2016-SM876801
RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; 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 8768
CH$NAME: N,N-Dimethyldodecylamine N-oxide
CH$NAME: Lauramine oxide
CH$NAME: N,N-dimethyldodecan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H31NO
CH$EXACT_MASS: 229.24056
CH$SMILES: CCCCCCCCCCCC[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
CH$LINK: CAS 1643-20-5
CH$LINK: PUBCHEM CID:15433
CH$LINK: INCHIKEY SYELZBGXAIXKHU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14688
CH$LINK: COMPTOX DTXSID1020514
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.848 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.2476
MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478
MS$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: splash10-053r-5090000000-aa2a283929dbfc2371fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.08
  58.0653 C3H8N+ 1 58.0651 2.89
  62.0602 C2H8NO+ 1 62.06 2.15
  69.07 C5H9+ 1 69.0699 1.39
  71.0856 C5H11+ 1 71.0855 0.97
  83.0855 C6H11+ 1 83.0855 -0.4
  85.1012 C6H13+ 1 85.1012 0.31
  212.2373 C14H30N+ 1 212.2373 0.25
  213.2447 C14H31N+ 1 213.2451 -1.73
  230.2479 C14H32NO+ 1 230.2478 0.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0701 14233625 29
  58.0653 245292592 505
  62.0602 30907248 63
  69.07 957172.4 1
  71.0856 9189711 18
  83.0855 701718.4 1
  85.1012 3426840.8 7
  212.2373 18598900 38
  213.2447 911037.9 1
  230.2479 484792064 999
//