ACCESSION: MSBNK-LCSB-LU055406
RECORD_TITLE: Ethyl phthalyl ethyl glycolate; LC-ESI-QFT; MS2; CE: 90; 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 8547
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8543
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17210014.875
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$SPLASH: splash10-001j-0900000000-a541e0dd5aa713f737db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.14
  91.0543 C7H7+ 1 91.0542 0.44
  105.0699 C8H9+ 1 105.0699 0.36
  106.0773 C8H10+ 1 106.0777 -3.64
  117.0698 C9H9+ 1 117.0699 -0.4
  131.0684 C6H11O3+ 1 131.0703 -14.09
  132.0763 C6H12O3+ 1 132.0781 -13.27
  133.0841 C6H13O3+ 1 133.0859 -13.95
  134.0919 C6H14O3+ 1 134.0937 -13.48
  135.0998 C6H15O3+ 1 135.1016 -13.02
  146.0917 C7H14O3+ 1 146.0937 -13.73
  147.1 C7H15O3+ 1 147.1016 -10.4
  149.1155 C7H17O3+ 1 149.1172 -11.45
  151.0945 C6H15O4+ 1 151.0965 -12.92
  161.1154 C8H17O3+ 1 161.1172 -11.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.0543 7300 167
  91.0543 11419.2 262
  105.0699 20462.3 470
  106.0773 2228.6 51
  117.0698 2467.5 56
  131.0684 26424.9 607
  132.0763 3226.3 74
  133.0841 43458.8 999
  134.0919 5744.4 132
  135.0998 29138 669
  146.0917 26132.7 600
  147.1 4395.5 101
  149.1155 15056.5 346
  151.0945 1963 45
  161.1154 19479.6 447
//