ACCESSION: MSBNK-Athens_Univ-AU406502
RECORD_TITLE: 3,6,9,12-Tetraoxatetracosan-1-ol; LC-ESI-QTOF; MS2; CE: 20 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 20 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 380.3388
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: splash10-000t-0900000000-cce14e8e7c26b6c20ae8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0853 C6H13O3+ 1 133.0859 -4.89
135.101 C6H15O3+ 1 135.1016 -4.58
149.0238 C8H5O3+ 1 149.0233 3.08
151.0956 C6H15O4+ 1 151.0965 -5.93
169.1944 C12H25+ 1 169.1951 -4.14
177.1113 C8H17O4+ 1 177.1121 -4.52
195.1219 C8H19O5+ 1 195.1227 -4.06
196.1254 C7[13]CH19O5+ 1 196.1266 -5.93
197.1268 C7H19NO5+ 2 197.1258 5.27
201.1507 C11H21O3+ 1 201.1485 10.8
213.2211 C14H29O+ 1 213.2213 -0.98
214.2261 C14H30O+ 1 214.2291 -13.93
257.2477 C16H33O2+ 1 257.2475 0.65
258.2497 C16H34O2+ 1 258.2553 -21.95
275.2561 C16H35O3+ 1 275.2581 -7
301.1407 C18H21O4+ 1 301.1434 -8.93
301.272 C18H37O3+ 1 301.2737 -5.7
319.2858 C18H39O4+ 1 319.2843 4.67
320.2887 C18H40O4+ 1 320.2921 -10.59
363.3107 C20H43O5+ 1 363.3105 0.62
365.3175 C19H43NO5+ 1 365.3136 10.72
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
133.0853 43648 925
135.101 448 9
149.0238 504 10
151.0956 9028 191
169.1944 6496 137
177.1113 14108 299
195.1219 47116 999
196.1254 3728 79
197.1268 352 7
201.1507 308 6
213.2211 2736 58
214.2261 408 8
257.2477 2568 54
258.2497 540 11
275.2561 464 9
301.1407 812 17
301.272 408 8
319.2858 1064 22
320.2887 372 7
363.3107 9796 207
365.3175 472 10
//
