ACCESSION: MSBNK-Eawag-EA278401
RECORD_TITLE: DDAO; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2784

CH$NAME: DDAO
CH$NAME: N,N-dimethyl-1-decanamine oxide
CH$NAME: NN-Dimethyldicylamine N-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇NO
CH$EXACT_MASS: 201.2093
CH$SMILES: N(C)(CCCCCCCCCC)(C)=O
CH$IUPAC: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
CH$LINK: CAS 2605-79-0
CH$LINK: PUBCHEM CID:62452
CH$LINK: INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56233
CH$LINK: COMPTOX DTXSID7042190

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 202.2163
MS$FOCUSED_ION: PRECURSOR_M/Z 202.2165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-1910000000-8ac182cdc2a35d4899fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.76
  57.0698 C4H9+ 1 57.0699 -1.34
  58.065 C3H8N+ 1 58.0651 -1.3
  62.06 C2H8NO+ 1 62.06 0
  69.0699 C5H9+ 1 69.0699 -0.1
  71.0855 C5H11+ 1 71.0855 0.05
  72.0808 C4H10N+ 1 72.0808 0.06
  83.0855 C6H11+ 1 83.0855 0.16
  85.1011 C6H13+ 1 85.1012 -0.79
  97.1015 C7H13+ 1 97.1012 2.92
  100.1116 C6H14N+ 1 100.1121 -4.55
  184.2058 C12H26N+ 1 184.206 -0.79
  185.2137 C12H27N+ 1 185.2138 -0.76
  202.2163 C12H28NO+ 1 202.2165 -1.19
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0541 80483 2
  57.0698 105079 3
  58.065 1523733.5 44
  62.06 1660572 48
  69.0699 189053.1 5
  71.0855 295932.3 8
  72.0808 1305404 37
  83.0855 442937 12
  85.1011 630886.5 18
  97.1015 344769.7 10
  100.1116 69930.6 2
  184.2058 34425464.7 999
  185.2137 1899487.8 55
  202.2163 4253429.9 123
//