ACCESSION: MSBNK-KWR-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
//