ACCESSION: MSBNK-LCSB-LU053456
RECORD_TITLE: Diofenolan; 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 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 4588
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4585
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 812389.8369141
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$SPLASH: splash10-0a4i-1900000000-c8006ed8ef93ea980cf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0346 C5H5O- 1 81.0346 0.43
  91.019 C6H3O- 1 91.0189 0.44
  93.0346 C6H5O- 1 93.0346 0.28
  95.0139 C5H3O2- 1 95.0139 0.79
  95.0502 C6H7O- 1 95.0502 -0.1
  108.0217 C6H4O2- 1 108.0217 0.17
  109.0295 C6H5O2- 1 109.0295 -0.22
  121.0294 C7H5O2- 1 121.0295 -0.49
  122.0373 C7H6O2- 1 122.0373 -0.33
  123.0451 C7H7O2- 1 123.0452 -0.11
  135.0453 C8H7O2- 1 135.0452 0.82
  148.0532 C9H8O2- 1 148.053 1.62
  149.0608 C9H9O2- 1 149.0608 -0.21
  159.0454 C10H7O2- 1 159.0452 1.59
  173.0607 C11H9O2- 1 173.0608 -0.33
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  81.0346 8326.4 70
  91.019 9930 84
  93.0346 9572.8 81
  95.0139 2335.7 19
  95.0502 5789 49
  108.0217 47392.5 401
  109.0295 117853.9 999
  121.0294 5413 45
  122.0373 4635.2 39
  123.0451 12038.1 102
  135.0453 3188.2 27
  148.0532 5690.1 48
  149.0608 14479.7 122
  159.0454 5096.6 43
  173.0607 6975.1 59
//