MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Athens_Univ-AU406506

3,6,9,12-Tetraoxatetracosan-1-ol; LC-ESI-QTOF; MS2; CE: RAMP 20-30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

Imprint Feedback
system version 2.2.7

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo