MassBank Record: EA278405



 DDAO; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA278405
RECORD_TITLE: DDAO; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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
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 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: splash10-0a4i-9110000000-567877163765d2fe1b8d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0493 C3H6N+ 1 56.0495 -2.42 57.0699 C4H9+ 1 57.0699 -0.47 58.0651 C3H8N+ 1 58.0651 -0.61 62.06 C2H8NO+ 1 62.06 -0.49 71.0855 C5H11+ 1 71.0855 -0.38 72.081 C4H10N+ 1 72.0808 2.83 85.1011 C6H13+ 1 85.1012 -1.02 100.112 C6H14N+ 1 100.1121 -1.16 114.1277 C7H16N+ 1 114.1277 0.04 128.1439 C8H18N+ 1 128.1434 4.4 170.1903 C11H24N+ 1 170.1903 -0.1 184.2059 C12H26N+ 1 184.206 -0.41 202.2164 C12H28NO+ 1 202.2165 -0.8 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 56.0493 55555.5 1 57.0699 1234475 44 58.0651 27773869.8 999 62.06 3502937.8 125 71.0855 545434.8 19 72.081 50818.5 1 85.1011 360047.6 12 100.112 62487.5 2 114.1277 104323.7 3 128.1439 56982.5 2 170.1903 61920.6 2 184.2059 3602246.3 129 202.2164 7334490.3 263 //