MassBank Record: AU406402

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N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

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

ACCESSION: AU406402
RECORD_TITLE: N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 321.2018
MS$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$SPLASH: splash10-0uxr-0179000000-a391c40e9b353bc1ede6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.0695 C8H11O3+ 3 155.0703 -5.15
  173.0799 C8H13O4+ 3 173.0808 -5.19
  174.1099 C5H18O6+ 2 174.1098 0.41
  188.1271 C9H18NO3+ 3 188.1281 -5.3
  198.1117 C10H16NO3+ 3 198.1125 -3.95
  199.1147 C9[13]CH16NO3+ 1 199.1164 -8.23
  216.1226 C10H18NO4+ 2 216.123 -1.85
  217.1257 C14H17O2+ 2 217.1223 15.6
  218.1266 C13[13]CH17O2+ 1 218.1262 1.95
  234.1326 C10H20NO5+ 2 234.1336 -4.25
  260.147 C12H22NO5+ 1 260.1492 -8.52
  303.1913 C14H27N2O5+ 1 303.1914 -0.59
  304.1939 C13[13]CH27N2O5+ 1 304.1954 -4.68
  305.1963 C13H27N3O5+ 2 305.1945 5.72
  321.202 C14H29N2O6+ 1 321.202 0
  322.2044 C13H28N3O6+ 1 322.1973 22.05
  323.2053 C13H29N3O6+ 1 323.2051 0.76
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  155.0695 1452 14
  173.0799 6636 64
  174.1099 544 5
  188.1271 676 6
  198.1117 14264 139
  199.1147 1668 16
  216.1226 102144 999
  217.1257 11404 111
  218.1266 1312 12
  234.1326 2724 26
  260.147 588 5
  303.1913 101172 989
  304.1939 14812 144
  305.1963 2260 22
  321.202 20360 199
  322.2044 4140 40
  323.2053 792 7
//