ACCESSION: MSBNK-Athens_Univ-AU406506
RECORD_TITLE: 3,6,9,12-Tetraoxatetracosan-1-ol; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.4 min
AC$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 380.3381
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: splash10-0aca-9500000000-7abc1fda956131cc4dc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
45.034 C2H5O+ 1 45.0335 10.97
55.0544 C4H7+ 1 55.0542 3.67
57.0696 C4H9+ 1 57.0699 -4.15
69.0699 C5H9+ 1 69.0699 0.62
71.0852 C5H11+ 1 71.0855 -4.53
73.0645 C4H9O+ 1 73.0648 -3.82
83.0849 C6H11+ 1 83.0855 -7.75
85.1013 C6H13+ 1 85.1012 0.95
87.0438 C4H7O2+ 1 87.0441 -3.25
89.06 C4H9O2+ 1 89.0597 3.42
97.1017 C7H13+ 1 97.1012 4.91
99.1173 C7H15+ 1 99.1168 5.07
107.0703 C4H11O3+ 1 107.0703 -0.09
111.1162 C8H15+ 1 111.1168 -5.25
113.1349 C8H17+ 1 113.1325 21.07
117.0929 C6H13O2+ 1 117.091 16.29
133.0858 C6H13O3+ 1 133.0859 -0.78
149.0224 C8H5O3+ 1 149.0233 -6.04
151.0957 C6H15O4+ 1 151.0965 -5.41
165.0888 C10H13O2+ 1 165.091 -13.17
169.1947 C12H25+ 1 169.1951 -2.23
177.1122 C8H17O4+ 1 177.1121 0.4
195.1225 C8H19O5+ 1 195.1227 -1.25
196.1251 C15H16+ 1 196.1247 2.43
257.2485 C16H33O2+ 1 257.2475 3.73
301.1414 C18H21O4+ 1 301.1434 -6.85
363.3119 C20H43O5+ 1 363.3105 3.97
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
45.034 9352 433
55.0544 776 35
57.0696 21560 999
69.0699 1040 48
71.0852 15668 725
73.0645 1596 73
83.0849 676 31
85.1013 5556 257
87.0438 752 34
89.06 15808 732
97.1017 316 14
99.1173 492 22
107.0703 2016 93
111.1162 344 15
113.1349 392 18
117.0929 344 15
133.0858 20512 950
149.0224 660 30
151.0957 3684 170
165.0888 324 15
169.1947 1068 49
177.1122 2924 135
195.1225 8400 389
196.1251 1044 48
257.2485 352 16
301.1414 732 33
363.3119 612 28
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