ACCESSION: MSBNK-KWR-KW104703
RECORD_TITLE: bis(2-ethylhexyl)amine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$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 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$SPLASH: splash10-001l-0970000000-39edb7e1a94c5d766e0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.42
  71.0855 C5H11+ 1 71.0855 -0.55
  113.1325 C8H17+ 1 113.1325 0.07
  128.1435 C8H18N+ 1 128.1434 0.8
  130.159 C8H20N+ 1 130.159 0.13
  133.0267 C6H3N3O+ 1 133.0271 -2.36
  136.0052 C9N2+ 1 136.0056 -3.14
  189.2572 C13H33+ 1 189.2577 -2.75
  196.0509 C11H6N3O+ 1 196.0505 1.63
  208.0179 C16H2N+ 1 208.0182 -1.48
  242.2841 C16H36N+ 1 242.2842 -0.63
  250.0965 C15H12N3O+ 1 250.0975 -3.84
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0699 144174.4 15
  71.0855 592850.2 63
  113.1325 82240.5 8
  128.1435 61704.7 6
  130.159 9341031 999
  133.0267 43037.1 4
  136.0052 38074 4
  189.2572 84686 9
  196.0509 229772.3 24
  208.0179 44719.3 4
  242.2841 8690282 929
  250.0965 40332 4
//