ACCESSION: MSBNK-LCSB-LU078505
RECORD_TITLE: Diethylene glycol dibenzoate; 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 785
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9421
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9419
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diethylene glycol dibenzoate
CH$NAME: 2-(2-benzoyloxyethoxy)ethyl benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₈O₅
CH$EXACT_MASS: 314.1154
CH$SMILES: O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2
CH$LINK: CAS 120-55-8
CH$LINK: PUBCHEM CID:8437
CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8129

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 18.007 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 315.1227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3554581.078125
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$SPLASH: splash10-0a7l-9400000000-7e1cc764afb63689a501
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.85
  81.0697 C6H9+ 1 81.0699 -1.76
  83.0491 C5H7O+ 1 83.0491 -0.86
  91.0542 C7H7+ 1 91.0542 -0.45
  95.0492 C6H7O+ 1 95.0491 0.54
  105.0336 C7H5O+ 1 105.0335 0.71
  109.0648 C7H9O+ 1 109.0648 0
  165.0699 C13H9+ 1 165.0699 0.04
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.0542 5380.5 723
  81.0697 3675 493
  83.0491 3923.1 527
  91.0542 7434.1 999
  95.0492 2661.7 357
  105.0336 5300.3 712
  109.0648 3044.6 409
  165.0699 2706.6 363
//