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
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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 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: splash10-0uxr-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 //