MassBank Record: EA278401



 DDAO; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA278401
RECORD_TITLE: DDAO; LC-ESI-ITFT; MS2; CE: 35%; 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 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 //