MassBank Record: AU406405



 N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU406405
RECORD_TITLE: N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 50 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 50 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 methanol:water 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: splash10-0kp1-0900000000-d374470e87bad78a310e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0898 C4H14O4+ 2 126.0887 9.34 127.0743 C7H11O2+ 2 127.0754 -8.01 130.0861 C6H12NO2+ 2 130.0863 -1.24 142.0852 C7H12NO2+ 2 142.0863 -7.37 144.1021 C7H14NO2+ 2 144.1019 1.49 154.0844 C5H14O5+ 2 154.0836 5.28 155.0688 C8H11O3+ 2 155.0703 -9.56 156.1006 C8H14NO2+ 2 156.1019 -8.1 170.1159 C6H18O5+ 2 170.1149 6.15 173.0794 C8H13O4+ 3 173.0808 -8.02 174.1114 C8H16NO3+ 3 174.1125 -6.4 188.1272 C9H18NO3+ 3 188.1281 -4.68 189.1293 C13H17O+ 2 189.1274 9.89 198.1116 C10H16NO3+ 3 198.1125 -4.46 216.1208 C10H18NO4+ 2 216.123 -10.36 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 126.0898 768 313 127.0743 1136 463 130.0861 752 306 142.0852 788 321 144.1021 344 140 154.0844 2364 964 155.0688 1892 772 156.1006 520 212 170.1159 564 230 173.0794 800 326 174.1114 2160 881 188.1272 2448 999 189.1293 444 181 198.1116 2332 951 216.1208 1076 439 //