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MassBank Record: MSBNK-Eawag-EA278411

DDAO; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA278411
RECORD_TITLE: DDAO; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-9010000000-7461295f01345d9f2baf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.96
  62.06 C2H8NO+ 1 62.06 -1.29
  71.0854 C5H11+ 1 71.0855 -1.36
  72.0806 C4H10N+ 1 72.0808 -1.88
  85.1011 C6H13+ 1 85.1012 -0.79
  114.1275 C7H16N+ 1 114.1277 -1.63
  128.1432 C8H18N+ 1 128.1434 -1.3
  184.2057 C12H26N+ 1 184.206 -1.23
  202.2164 C12H28NO+ 1 202.2165 -0.85
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0698 985993.1 42
  58.0651 23298597.7 999
  62.06 2492077.3 106
  71.0854 389928.9 16
  72.0806 83441.4 3
  85.1011 250223.6 10
  114.1275 62996.3 2
  128.1432 75929.9 3
  184.2057 2825352.6 121
  202.2164 6016832.8 257
//

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