ACCESSION: MSBNK-LCSB-LU135005
RECORD_TITLE: Tetraethylene glycol di(2-ethylhexanoate); LC-ESI-QFT; MS2; CE: 75; 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 1350
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10656
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10653
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tetraethylene glycol di(2-ethylhexanoate)
CH$NAME: 2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₄₆O₇
CH$EXACT_MASS: 446.3244
CH$SMILES: CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC
CH$IUPAC: InChI=1S/C24H46O7/c1-5-9-11-21(7-3)23(25)30-19-17-28-15-13-27-14-16-29-18-20-31-24(26)22(8-4)12-10-6-2/h21-22H,5-20H2,1-4H3
CH$LINK: CAS 18268-70-7
CH$LINK: PUBCHEM CID:28999
CH$LINK: INCHIKEY GYHPTPQZVBYHLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26976

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 20.468 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 447.3316
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1151025.5
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$SPLASH: splash10-0a4i-9100000000-9fa88c32a8458d967908
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.52
  73.0284 C3H5O2+ 1 73.0284 0.07
  101.0598 C5H9O2+ 1 101.0597 0.69
  171.138 C10H19O2+ 1 171.138 0.16
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0699 80756.6 999
  73.0284 34486.8 426
  101.0598 7014.2 86
  171.138 6824.7 84
//