MassBank Record: KW104803



 dioctylamine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW104803
RECORD_TITLE: dioctylamine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1048

CH$NAME: dioctylamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H35N CH$EXACT_MASS: 241.2770 CH$SMILES: N(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3 CH$LINK: CAS 1120-48-5 CH$LINK: PUBCHEM CID:3094 CH$LINK: INCHIKEY LAWOZCWGWDVVSG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2984 CH$LINK: COMPTOX DTXSID2061517
AC$INSTRUMENT: Orbitrap Classic, 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 eV FT-MS II AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.885 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.2838 MS$FOCUSED_ION: PRECURSOR_M/Z 242.2842 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0006-0290000000-0727a8a9745cbbc83c8b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0854 C5H11+ 1 71.0855 -1.63 119.1182 C5H15N2O+ 1 119.1179 2.37 128.1432 C8H18N+ 1 128.1434 -1.23 130.1589 C8H20N+ 1 130.159 -1.05 181.1011 C14H13+ 1 181.1012 -0.48 189.2443 C12H31N+ 1 189.2451 -4.19 196.05 C11H6N3O+ 1 196.0505 -2.5 242.2837 C16H36N+ 1 242.2842 -2.08 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 71.0854 69053.5 2 119.1182 39726.8 1 128.1432 112053.7 3 130.1589 7331462.5 242 181.1011 44766.1 1 189.2443 84038.6 2 196.05 226722.9 7 242.2837 30262000 999 //

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