ACCESSION: MSBNK-LCSB-LU053454
RECORD_TITLE: Diofenolan; 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 534
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 4564
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4559
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diofenolan
CH$NAME: 2-ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀O₄
CH$EXACT_MASS: 300.1362
CH$SMILES: CCC1OCC(COC2=CC=C(OC3=CC=CC=C3)C=C2)O1
CH$IUPAC: InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3
CH$LINK: CAS 63837-33-2
CH$LINK: PUBCHEM CID:4578030
CH$LINK: INCHIKEY ZDOOQPFIGYHZFV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3770710

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 17.121 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 141.0113
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 843802.6474609
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$SPLASH: splash10-0a4i-0900000000-c64accfe8a387da673a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0347 C5H5O- 1 81.0346 0.8
  91.019 C6H3O- 1 91.0189 1.03
  93.0347 C6H5O- 1 93.0346 1.02
  95.0502 C6H7O- 1 95.0502 -0.82
  108.0216 C6H4O2- 1 108.0217 -0.33
  109.0295 C6H5O2- 1 109.0295 -0.29
  121.0296 C7H5O2- 1 121.0295 0.83
  122.0373 C7H6O2- 1 122.0373 -0.27
  123.0452 C7H7O2- 1 123.0452 0.33
  137.0245 C7H5O3- 1 137.0244 0.25
  148.0532 C9H8O2- 1 148.053 1.52
  149.0608 C9H9O2- 1 149.0608 -0.32
  154.0274 C7H6O4- 1 154.0272 1.78
  162.0688 C10H10O2- 1 162.0686 1.15
  173.0609 C11H9O2- 1 173.0608 0.55
  174.0685 C11H10O2- 1 174.0686 -0.48
  175.0763 C11H11O2- 1 175.0765 -1.16
  177.0924 C11H13O2- 1 177.0921 1.48
  189.0922 C12H13O2- 1 189.0921 0.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.0347 2807.6 9
  91.019 1927.8 6
  93.0347 5040.5 17
  95.0502 6744.3 23
  108.0216 17009.6 58
  109.0295 288129.8 999
  121.0296 8669.3 30
  122.0373 12582.7 43
  123.0452 75256 260
  137.0245 3389.1 11
  148.0532 2049.2 7
  149.0608 29464.2 102
  154.0274 3659.4 12
  162.0688 5029.8 17
  173.0609 10011 34
  174.0685 2659.7 9
  175.0763 2597.1 9
  177.0924 7849.8 27
  189.0922 2580.6 8
//