ACCESSION: MSBNK-UFZ-UP000500
RECORD_TITLE: Nonaethylene glycol; LC-ESI-ITFT; MS2; CE: 65%; 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 10

CH$NAME: Nonaethylene glycol
CH$NAME: 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₈O₁₀
CH$EXACT_MASS: 414.2465
CH$SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCO
CH$IUPAC: InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2
CH$LINK: CAS 6155-96-0
CH$LINK: CHEBI 39784
CH$LINK: PUBCHEM CID:4867
CH$LINK: INCHIKEY YZUUTMGDONTGTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4701

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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 7.258 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 432.2814
MS$FOCUSED_ION: PRECURSOR_M/Z 437.2357
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$SPLASH: splash10-0006-0009000000-c5a65518f944288847a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.2458 C5H34O4+ 1 158.2452 4.22
  261.1328 C12H21O6+ 1 261.1333 -1.63
  287.1463 C12H24NaO6+ 1 287.1465 -0.56
  305.1583 C14H25O7+ 2 305.1595 -3.75
  331.1724 C14H28NaO7+ 1 331.1727 -0.85
  349.1843 C14H30NaO8+ 2 349.1833 2.89
  393.2108 C18H33O9+ 2 393.2119 -2.85
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  158.2458 2173.3 109
  261.1328 1239.7 62
  287.1463 1603.8 80
  305.1583 2972.2 149
  331.1724 1998.6 100
  349.1843 4205 211
  393.2108 19836.7 999
//