MassBank Record: AU406401

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N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU406401
RECORD_TITLE: N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.28
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
PUBLICATION: Alygizakis, N. A.; Gago-Ferrero, P.; Hollender, J.; Thomaidis, N. S. Untargeted Time-Pattern Analysis of LC-HRMS Data to Detect Spills and Compounds with High Fluctuation in Influent Wastewater. Journal of Hazardous Materials 2019, 361, 19–29. DOI:10.1016/j.jhazmat.2018.08.073
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4064

CH$NAME: N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H28N2O6
CH$EXACT_MASS: 320.1947366
CH$SMILES: C(CCC(=O)N(CCO)CCO)CC(=O)N(CCO)CCO
CH$IUPAC: InChI=1S/C14H28N2O6/c17-9-5-15(6-10-18)13(21)3-1-2-4-14(22)16(7-11-19)8-12-20/h17-20H,1-12H2
CH$LINK: CAS 6334-25-4
CH$LINK: PUBCHEM CID:95283
CH$LINK: INCHIKEY OKRNLSUTBJUVKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 85980
CH$LINK: COMPTOX DTXSID40212726

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 321.202
MS$FOCUSED_ION: PRECURSOR_M/Z 321.202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0009000000-12f92795430298349989
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  216.1224 C10H18NO4+ 2 216.123 -2.74
  217.1249 C9[13]CH18NO4+ 1 217.1269 -9.58
  303.1915 C14H27N2O5+ 1 303.1914 0.01
  304.1941 C13[13]CH27N2O5+ 1 304.1954 -4.21
  305.1985 C13H27N3O5+ 2 305.1945 13.05
  321.2021 C14H29N2O6+ 1 321.202 0.22
  323.2081 C13H29N3O6+ 1 323.2051 9.32
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  216.1224 17224 86
  217.1249 2268 11
  303.1915 76376 384
  304.1941 12376 62
  305.1985 1912 9
  321.2021 198468 999
  323.2081 4528 22
//