ACCESSION: MSBNK-Athens_Univ-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 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: splash10-0kp1-0900000000-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
//
