ACCESSION: MSBNK-Athens_Univ-AU406501
RECORD_TITLE: 3,6,9,12-Tetraoxatetracosan-1-ol; LC-ESI-QTOF; MS2; CE: 10 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 4065
CH$NAME: 3,6,9,12-Tetraoxatetracosan-1-ol
CH$NAME: Tetraethylene glycol monododecyl ether
CH$NAME: 2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H42O5
CH$EXACT_MASS: 362.3032244
CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCO
CH$IUPAC: InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3
CH$LINK: CAS
5274-68-0
CH$LINK: PUBCHEM
CID:78933
CH$LINK: INCHIKEY
WPMWEFXCIYCJSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
71267
CH$LINK: COMPTOX
DTXSID3063752
AC$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 10 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$CHROMATOGRAPHY: RETENTION_TIME 13.5 min
AC$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 380.3392
MS$FOCUSED_ION: PRECURSOR_M/Z 363.3105
MS$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: splash10-03di-0209000000-245ed9109446b8227749
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0851 C6H13O3+ 1 133.0859 -5.87
151.0961 C6H15O4+ 1 151.0965 -2.86
169.1956 C12H25+ 1 169.1951 3.01
177.1117 C8H17O4+ 1 177.1121 -2.36
195.1223 C8H19O5+ 1 195.1227 -2.1
196.1253 C7[13]CH19O5+ 1 196.1266 -6.84
213.2218 C14H29O+ 1 213.2213 2.32
257.2479 C16H33O2+ 1 257.2475 1.52
258.2528 C15[13]CH33O2+ 1 258.2514 5.56
301.2751 C18H37O3+ 1 301.2737 4.51
347.3151 C20H43O4+ 1 347.3156 -1.52
363.3116 C20H43O5+ 1 363.3105 2.98
365.3168 C19H43NO5+ 1 365.3136 8.73
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
133.0851 8484 46
151.0961 1216 6
169.1956 1800 9
177.1117 6576 35
195.1223 27360 148
196.1253 2800 15
213.2218 1392 7
257.2479 5496 29
258.2528 984 5
301.2751 1440 7
347.3151 1148 6
363.3116 183556 999
365.3168 5240 28
//
