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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)

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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