ACCESSION: MSBNK-LCSB-LU055405
RECORD_TITLE: Ethyl phthalyl ethyl glycolate; 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 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 8582
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8579
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 19537579.65625
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$SPLASH: splash10-01pk-0900000000-ce34a438424a5bb31c1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.69
  105.07 C8H9+ 1 105.0699 0.94
  106.0774 C8H10+ 1 106.0777 -2.92
  117.07 C9H9+ 1 117.0699 0.71
  119.0686 C5H11O3+ 1 119.0703 -14.38
  119.0856 C9H11+ 1 119.0855 0.25
  131.0685 C6H11O3+ 1 131.0703 -13.74
  132.0762 C6H12O3+ 1 132.0781 -14.31
  133.0841 C6H13O3+ 1 133.0859 -13.38
  135.0997 C6H15O3+ 1 135.1016 -13.7
  146.0918 C7H14O3+ 1 146.0937 -13.21
  147.0996 C7H15O3+ 1 147.1016 -13.41
  149.023 C8H5O3+ 1 149.0233 -2.26
  149.1154 C7H17O3+ 1 149.1172 -12.07
  151.0945 C6H15O4+ 1 151.0965 -13.03
  161.1155 C8H17O3+ 1 161.1172 -10.94
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0543 5341.5 70
  105.07 16513.6 218
  106.0774 2087.7 27
  117.07 2446.6 32
  119.0686 5132.9 68
  119.0856 3839.2 50
  131.0685 18143.2 240
  132.0762 5119.2 67
  133.0841 36957.4 489
  135.0997 37876.9 501
  146.0918 50776.9 672
  147.0996 6611.3 87
  149.023 2369.5 31
  149.1154 26909.2 356
  151.0945 3828.2 50
  161.1155 75394.9 999
//