ACCESSION: MSBNK-Athens_Univ-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 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 321.2019
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
//
