ACCESSION: MSBNK-LCSB-LU053455
RECORD_TITLE: Diofenolan; 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 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 4608
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4606
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 1258757.359375
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$SPLASH: splash10-0a4i-0900000000-51ef8ef64c461981f859
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0345 C5H5O- 1 81.0346 -0.89
  91.0189 C6H3O- 1 91.0189 -0.15
  93.0347 C6H5O- 1 93.0346 1.1
  95.0139 C5H3O2- 1 95.0139 0.79
  95.0503 C6H7O- 1 95.0502 0.46
  108.0217 C6H4O2- 1 108.0217 0.38
  109.0295 C6H5O2- 1 109.0295 0.06
  121.0294 C7H5O2- 1 121.0295 -0.62
  122.0375 C7H6O2- 1 122.0373 1.05
  123.0453 C7H7O2- 1 123.0452 0.95
  135.0453 C8H7O2- 1 135.0452 0.94
  148.0531 C9H8O2- 1 148.053 0.59
  149.0609 C9H9O2- 1 149.0608 0.6
  159.045 C10H7O2- 1 159.0452 -1.09
  173.0609 C11H9O2- 1 173.0608 0.73
  174.0689 C11H10O2- 1 174.0686 1.53
  175.0766 C11H11O2- 1 175.0765 0.58
  177.0919 C11H13O2- 1 177.0921 -1.19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.0345 8784.1 36
  91.0189 5654.5 23
  93.0347 10494.5 44
  95.0139 2586.1 10
  95.0503 9663.7 40
  108.0217 31779 133
  109.0295 238127.4 999
  121.0294 6935.2 29
  122.0375 7077 29
  123.0453 34880.8 146
  135.0453 3976.5 16
  148.0531 5000.1 20
  149.0609 26727.2 112
  159.045 2060.7 8
  173.0609 10283.8 43
  174.0689 2748.3 11
  175.0766 2465.3 10
  177.0919 2320.1 9
//