MassBank Record: KW104702



 bis(2-ethylhexyl)amine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW104702
RECORD_TITLE: bis(2-ethylhexyl)amine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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 1047

CH$NAME: bis(2-ethylhexyl)amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H35N CH$EXACT_MASS: 241.2770 CH$SMILES: N(CC(CCCC)CC)CC(CCCC)CC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: PUBCHEM CID:7791 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7503 CH$LINK: COMPTOX DTXSID7025053
AC$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 AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.132 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.284 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: splash10-001l-0950000000-8ce725f61f84ba16d4f0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.65 71.0854 C5H11+ 1 71.0855 -1.52 118.0981 C4H12N3O+ 1 118.0975 4.97 130.159 C8H20N+ 1 130.159 -0.46 196.0512 C11H6N3O+ 1 196.0505 3.19 242.284 C16H36N+ 1 242.2842 -1.14 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 57.0698 152588.4 17 71.0854 586432.7 65 118.0981 97493.6 10 130.159 8908124 999 196.0512 248166.8 27 242.284 5900757.5 661 //

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