ACCESSION: MSBNK-UFZ-UP000462
RECORD_TITLE: Decaethylene glycol; LC-ESI-ITFT; MS2; CE: 45%; 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 9

CH$NAME: Decaethylene glycol
CH$NAME: 3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-diol
CH$NAME: 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₄₂O₁₁
CH$EXACT_MASS: 458.2727
CH$SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CH$IUPAC: InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2
CH$LINK: CAS 5579-66-8
CH$LINK: CHEBI 46550
CH$LINK: PUBCHEM CID:79689
CH$LINK: INCHIKEY DTPCFIHYWYONMD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71989

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 7.708 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 476.3062
MS$FOCUSED_ION: PRECURSOR_M/Z 481.2619
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$SPLASH: splash10-0a4i-0900000000-478652505a39e5f13038
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.2213 C6H31NaO2+ 1 158.2216 -2.37
  158.2452 C5H34O4+ 1 158.2452 0.01
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  158.2213 2138.2 999
  158.2452 1564.4 730
//