ACCESSION: MSBNK-Athens_Univ-AU406403
RECORD_TITLE: N,N,N`,N`-Tetrakis(2-hydroxyethyl)hexanediamide; LC-ESI-QTOF; MS2; CE: 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 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 321.2022
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: splash10-0gba-0965000000-cd06aee11fdf7a56d5a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0735 C7H11O2+ 2 127.0754 -14.7
129.0542 C6H9O3+ 2 129.0546 -3.34
154.0853 C8H12NO2+ 2 154.0863 -6.07
154.1205 C6H18O4+ 2 154.12 3.55
155.0693 C8H11O3+ 3 155.0703 -6.03
156.0738 C3H12N2O5+ 1 156.0741 -1.84
156.0995 C5H16O5+ 2 156.0992 1.67
170.1164 C9H16NO2+ 2 170.1176 -7.02
172.0975 C8H14NO3+ 3 172.0968 3.78
172.1316 C6H20O5+ 2 172.1305 6.15
173.08 C8H13O4+ 3 173.0808 -4.79
174.0837 C7[13]CH13O4+ 1 174.0847 -5.97
174.1116 C8H16NO3+ 3 174.1125 -4.81
175.1155 C5H19O6+ 2 175.1176 -12.35
180.1003 C7H16O5+ 2 180.0992 6.22
188.1276 C9H18NO3+ 3 188.1281 -2.99
189.1301 C13H17O+ 2 189.1274 14.07
198.1115 C10H16NO3+ 3 198.1125 -5.08
199.1148 C9[13]CH16NO3+ 1 199.1164 -7.74
216.1222 C10H18NO4+ 2 216.123 -3.85
217.1249 C9[13]CH18NO4+ 1 217.1269 -9.44
218.1286 C14H18O2+ 2 218.1301 -6.96
234.1348 C10H20NO5+ 2 234.1336 5.32
260.1481 C12H22NO5+ 1 260.1492 -4.44
303.1911 C14H27N2O5+ 1 303.1914 -1.1
304.1955 C13[13]CH27N2O5+ 1 304.1954 0.54
305.196 C13H27N3O5+ 2 305.1945 4.72
321.2008 C14H29N2O6+ 1 321.202 -3.68
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
127.0735 352 9
129.0542 480 12
154.0853 2516 65
154.1205 688 18
155.0693 7484 196
156.0738 968 25
156.0995 316 8
170.1164 604 15
172.0975 420 10
172.1316 464 12
173.08 13500 353
174.0837 1300 34
174.1116 4216 110
175.1155 308 8
180.1003 440 11
188.1276 4380 114
189.1301 456 11
198.1115 23712 621
199.1148 3284 86
216.1222 38144 999
217.1249 4636 121
218.1286 656 17
234.1348 352 9
260.1481 340 8
303.1911 31580 827
304.1955 5664 148
305.196 1000 26
321.2008 352 9
//
