ACCESSION: MSBNK-UFZ-UP000487
RECORD_TITLE: Octaethylene glycol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+Na]+
DATE: 2019.07.31
AUTHORS: Liza-Marie Beckers, Werner Brack, Janek-Paul Dann, Martin Krauss, Erik Mueller, Tobias Schulze, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2019
PUBLICATION: Beckers L-M, Brack W, Dann JP, Krauss M, Mueller E, Schulze T, 2020. Unraveling longitudinal pollution patterns of organic micropollutants in a river by non-target screening and cluster analysis. Science of The Total Environment, https://doi.org/10.1016/j.scitotenv.2020.138388
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 11

CH$NAME: Octaethylene glycol
CH$NAME: 3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diol
CH$NAME: 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₄O₉
CH$EXACT_MASS: 370.2203
CH$SMILES: OCCOCCOCCOCCOCCOCCOCCOCCO
CH$IUPAC: InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2
CH$LINK: CAS 5117-19-1
CH$LINK: CHEBI 44794
CH$LINK: PUBCHEM CID:78798
CH$LINK: INCHIKEY GLZWNFNQMJAZGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71135

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.845 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 388.2549
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2095
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-0006-0009000000-27dc15655ea594a8818e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  287.1472 C12H24NaO6+ 1 287.1465 2.58
  305.1576 C12H26NaO7+ 1 305.1571 1.58
  331.1735 C14H28NaO7+ 1 331.1727 2.2
  349.1838 C14H30NaO8+ 1 349.1833 1.38
  375.1982 C16H32NaO8+ 1 375.1989 -2.02
  393.21 C16H34NaO9+ 1 393.2095 1.14
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  287.1472 3340.8 17
  305.1576 5741.4 29
  331.1735 5700.6 29
  349.1838 43614.2 224
  375.1982 2637.7 13
  393.21 194222.1 999
//