MassBank Record: EA278406



 DDAO; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA278406
RECORD_TITLE: DDAO; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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-9000000000-4f7fc9e9dd1b49ea2136 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.99 58.0651 C3H8N+ 1 58.0651 -0.79 62.06 C2H8NO+ 1 62.06 -0.33 71.0856 C5H11+ 1 71.0855 1.03 72.0806 C4H10N+ 1 72.0808 -2.3 85.1013 C6H13+ 1 85.1012 2.03 184.2059 C12H26N+ 1 184.206 -0.58 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 57.0698 1297804.6 57 58.0651 22694750.6 999 62.06 2149730.4 94 71.0856 252842.4 11 72.0806 68708.8 3 85.1013 55109.9 2 184.2059 1026367.1 45 //