ACCESSION: MSBNK-LCSB-LU052502
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 30; 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 525
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 7572
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7568
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Oxadixyl
CH$NAME: N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₂O₄
CH$EXACT_MASS: 278.1267
CH$SMILES: COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3
CH$LINK: CAS 77732-09-3
CH$LINK: CHEBI 81937
CH$LINK: KEGG C18753
CH$LINK: PUBCHEM CID:53735
CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48518

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.470 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 279.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1312309.875
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$SPLASH: splash10-0159-0950000000-73f11b8886e9f472559b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0393 C3H6NO2+ 1 88.0393 0.13
  102.055 C4H8NO2+ 1 102.055 0.77
  119.0857 C9H11+ 1 119.0855 1.4
  132.0808 C9H10N+ 1 132.0808 0.17
  133.0886 C9H11N+ 1 133.0886 0.19
  134.0601 C8H8NO+ 1 134.06 0.5
  149.0235 C8H5O3+ 1 149.0233 1.32
  160.0179 C12H2N+ 1 160.0182 -1.67
  219.113 C12H15N2O2+ 1 219.1128 1.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  88.0393 2227 77
  102.055 6771.9 235
  119.0857 3932 136
  132.0808 10665.6 370
  133.0886 16311.6 566
  134.0601 3820 132
  149.0235 3802 131
  160.0179 5355.6 185
  219.113 28782.1 999
//