ACCESSION: MSBNK-Athens_Univ-AU406406
RECORD_TITLE: N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: RAMP 20-30 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 RAMP 20-30 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 321.2016
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: splash10-0gb9-4698000000-6304ecf448dc293beb08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0538 C4H7+ 1 55.0542 -8.56
70.0648 C4H8N+ 1 70.0651 -4.53
83.0492 C5H7O+ 1 83.0491 0.76
88.0761 C4H10NO+ 1 88.0757 4.6
89.08 C3[13]CH10NO+ 1 89.0796 4.62
106.0878 C4H12NO2+ 1 106.0863 14.67
127.0739 C7H11O2+ 2 127.0754 -11.43
129.0556 C6H9O3+ 2 129.0546 7.46
154.0858 C8H12NO2+ 2 154.0863 -3.07
154.1227 C9H16NO+ 2 154.1226 0.41
155.0707 C8H11O3+ 2 155.0703 2.56
156.0743 C3H12N2O5+ 2 156.0741 1.2
173.0808 C8H13O4+ 3 173.0808 0.06
174.1123 C8H16NO3+ 3 174.1125 -1.03
175.1144 C12H15O+ 2 175.1117 15.06
188.1277 C9H18NO3+ 3 188.1281 -2.41
198.1127 C10H16NO3+ 3 198.1125 1.07
199.1158 C9[13]CH16NO3+ 1 199.1164 -2.64
216.1233 C10H18NO4+ 2 216.123 1.34
217.1261 C14H17O2+ 2 217.1223 17.68
218.1289 C13[13]CH17O2+ 1 218.1262 12.46
234.1328 C10H20NO5+ 2 234.1336 -3.56
260.1487 C12H22NO5+ 1 260.1492 -2.12
303.1923 C14H27N2O5+ 1 303.1914 2.84
304.1951 C13[13]CH27N2O5+ 1 304.1954 -0.84
305.1983 C13H27N3O5+ 2 305.1945 12.51
321.2024 C14H29N2O6+ 1 321.202 1.35
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0538 500 6
70.0648 5748 78
83.0492 648 8
88.0761 29900 409
89.08 1620 22
106.0878 3784 51
127.0739 456 6
129.0556 836 11
154.0858 1868 25
154.1227 472 6
155.0707 4480 61
156.0743 456 6
173.0808 9464 129
174.1123 2524 34
175.1144 420 5
188.1277 3356 45
198.1127 25616 350
199.1158 3044 41
216.1233 72912 999
217.1261 8616 118
218.1289 964 13
234.1328 1260 17
260.1487 460 6
303.1923 62256 852
304.1951 9592 131
305.1983 1060 14
321.2024 5760 78
//
