ACCESSION: MSBNK-LCSB-LU052503
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 45; 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 7575
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7571
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 771459.25
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$SPLASH: splash10-001i-0910000000-83ede291d15d749447fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0395 C3H6NO2+ 1 88.0393 1.77
  102.0549 C4H8NO2+ 1 102.055 -0.2
  117.0572 C8H7N+ 1 117.0573 -0.44
  118.0652 C8H8N+ 1 118.0651 0.31
  119.0855 C9H11+ 1 119.0855 -0.52
  120.0811 C8H10N+ 1 120.0808 2.47
  132.0809 C9H10N+ 1 132.0808 0.98
  133.0887 C9H11N+ 1 133.0886 0.54
  134.0601 C8H8NO+ 1 134.06 0.39
  134.0966 C9H12N+ 1 134.0964 1.24
  149.0235 C8H5O3+ 1 149.0233 1.12
  160.0175 C12H2N+ 2 160.0182 -4.53
  219.0567 C14H7N2O+ 1 219.0553 6.47
  219.1132 C12H15N2O2+ 1 219.1128 1.65
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  88.0395 3660 115
  102.0549 4694.8 147
  117.0572 3813.5 120
  118.0652 2204.1 69
  119.0855 6352.2 200
  120.0811 2066.8 65
  132.0809 19459.7 613
  133.0887 31712.3 999
  134.0601 3778.3 119
  134.0966 3185.7 100
  149.0235 4102.4 129
  160.0175 3332.5 104
  219.0567 6472.6 203
  219.1132 3751.1 118
//