ACCESSION: MSBNK-Eawag-EA278412
RECORD_TITLE: DDAO; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0a4i-9000000000-80b3bd61cc0d3750f3a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.81
  57.0698 C4H9+ 1 57.0699 -0.82
  58.0651 C3H8N+ 1 58.0651 -0.96
  62.06 C2H8NO+ 1 62.06 -1.29
  71.0855 C5H11+ 1 71.0855 -0.94
  114.1279 C7H16N+ 1 114.1277 1.79
  184.2057 C12H26N+ 1 184.206 -1.39
  202.2167 C12H28NO+ 1 202.2165 0.69
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0494 36305 2
  57.0698 985642 55
  58.0651 17841491 999
  62.06 1526901.3 85
  71.0855 197223.8 11
  114.1279 48311 2
  184.2057 773839.4 43
  202.2167 155050.8 8
//