MassBank Record: AU406404



 N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU406404
RECORD_TITLE: N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 40 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 40 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 321.2019 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: splash10-0fxt-0910000000-067a0b9de817442ff3d0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.0545 C5H8NO2+ 2 114.055 -4.32 126.0905 C7H12NO+ 2 126.0913 -6.64 127.0748 C7H11O2+ 1 127.0754 -4.14 130.0861 C6H12NO2+ 2 130.0863 -0.86 137.0581 C8H9O2+ 2 137.0597 -11.55 154.0852 C8H12NO2+ 2 154.0863 -6.65 155.0695 C8H11O3+ 3 155.0703 -4.87 155.0886 C5H15O5+ 2 155.0914 -18.11 156.0735 C3H12N2O5+ 1 156.0741 -3.9 156.101 C8H14NO2+ 2 156.1019 -5.69 170.1169 C9H16NO2+ 2 170.1176 -4.06 173.08 C8H13O4+ 3 173.0808 -4.73 174.0844 C3H14N2O6+ 2 174.0846 -1.36 174.1117 C8H16NO3+ 3 174.1125 -4.5 180.1023 C10H14NO2+ 2 180.1019 1.99 188.1273 C9H18NO3+ 3 188.1281 -4.1 189.1301 C13H17O+ 2 189.1274 14.09 198.1114 C10H16NO3+ 3 198.1125 -5.35 199.1143 C9[13]CH16NO3+ 1 199.1164 -10.27 216.1227 C10H18NO4+ 2 216.123 -1.6 303.1911 C14H27N2O5+ 1 303.1914 -1.19 304.1928 C14H28N2O5+ 1 304.1993 -21.15 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 114.0545 348 31 126.0905 900 80 127.0748 920 82 130.0861 1020 91 137.0581 424 37 154.0852 5576 497 155.0695 6060 540 155.0886 384 34 156.0735 728 64 156.101 432 38 170.1169 764 68 173.08 5576 497 174.0844 464 41 174.1117 4500 401 180.1023 448 39 188.1273 6120 546 189.1301 520 46 198.1114 11196 999 199.1143 1420 126 216.1227 6780 604 303.1911 2548 227 304.1928 520 46 //