ACCESSION: MSBNK-LCSB-LU055404
RECORD_TITLE: Ethyl phthalyl ethyl glycolate; LC-ESI-QFT; MS2; CE: 60; 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 554
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 8594
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8590
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ethyl phthalyl ethyl glycolate
CH$NAME: Ethoxycarbonylmethyl ethyl phthalate
CH$NAME: 2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆O₆
CH$EXACT_MASS: 280.0947
CH$SMILES: CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCC
CH$IUPAC: InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3
CH$LINK: CAS 84-72-0
CH$LINK: PUBCHEM CID:6785
CH$LINK: INCHIKEY PZBLUWVMZMXIKZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6527

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16.478 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 281.102
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22226992.6875
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$SPLASH: splash10-03di-0900000000-ef53a2cd2107e1507925
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.37
  105.0701 C8H9+ 1 105.0699 1.66
  119.0687 C5H11O3+ 1 119.0703 -13.16
  119.0856 C9H11+ 1 119.0855 0.25
  131.0684 C6H11O3+ 1 131.0703 -14.09
  134.0919 C6H14O3+ 1 134.0937 -13.94
  135.0998 C6H15O3+ 1 135.1016 -13.13
  146.0917 C7H14O3+ 1 146.0937 -14.15
  147.0996 C7H15O3+ 1 147.1016 -13.72
  149.0233 C8H5O3+ 1 149.0233 -0.01
  149.1156 C7H17O3+ 1 149.1172 -11.04
  151.0948 C6H15O4+ 1 151.0965 -11.21
  161.1156 C8H17O3+ 1 161.1172 -10.28
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0543 2170.4 9
  105.0701 8189.5 36
  119.0687 2118.4 9
  119.0856 3047.8 13
  131.0684 4958.6 21
  134.0919 16717.3 73
  135.0998 37830.3 167
  146.0917 38704.7 171
  147.0996 16915.2 74
  149.0233 3802.5 16
  149.1156 45169.4 199
  151.0948 4726.4 20
  161.1156 226037.8 999
//