ACCESSION: MSBNK-LCSB-LU086203
RECORD_TITLE: Pentaethylene glycol; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 862
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5078
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5077
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pentaethylene glycol
CH$NAME: 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₂O₆
CH$EXACT_MASS: 238.1416
CH$SMILES: OCCOCCOCCOCCOCCO
CH$IUPAC: InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
CH$LINK: CAS 4792-15-8
CH$LINK: CHEBI 39631
CH$LINK: PUBCHEM CID:62551
CH$LINK: INCHIKEY JLFNLZLINWHATN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56318

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.691 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6392126.71875
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 2.99.2

PK$SPLASH: splash10-000i-9000000000-0432708d43c94453536a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0646 C4H9O+ 1 73.0648 -2.47
  87.0441 C4H7O2+ 1 87.0441 0.86
  89.0597 C4H9O2+ 1 89.0597 0.11
  91.0543 C7H7+ 1 91.0542 1.02
  107.0701 C4H11O3+ 1 107.0703 -1.24
  133.086 C6H13O3+ 1 133.0859 0.27
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  73.0646 2364.2 5
  87.0441 7750.9 18
  89.0597 422365.8 999
  91.0543 1614.6 3
  107.0701 7691.8 18
  133.086 23157.1 54
//