ACCESSION: MSBNK-LCSB-LU052505
RECORD_TITLE: Oxadixyl; 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 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 7583
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7581
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 5074357.3125
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$SPLASH: splash10-001i-1900000000-533e8248f81549404bb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.87
  79.0542 C6H7+ 1 79.0542 -0.79
  86.0964 C5H12N+ 1 86.0964 -0.11
  91.0544 C7H7+ 1 91.0542 1.61
  95.049 C6H7O+ 1 95.0491 -1.42
  102.055 C4H8NO2+ 1 102.055 0.4
  105.0698 C8H9+ 1 105.0699 -0.59
  117.0573 C8H7N+ 1 117.0573 0.21
  118.065 C8H8N+ 1 118.0651 -0.73
  119.0856 C9H11+ 1 119.0855 0.89
  120.0809 C8H10N+ 1 120.0808 1.2
  132.0809 C9H10N+ 1 132.0808 0.75
  133.0887 C9H11N+ 1 133.0886 0.54
  134.0963 C9H12N+ 1 134.0964 -0.7
  149.0238 C8H5O3+ 2 149.0233 3.47
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0652 6743.4 73
  79.0542 3172.5 34
  86.0964 2161 23
  91.0544 7710.1 84
  95.049 3208.7 35
  102.055 2405 26
  105.0698 7672 83
  117.0573 19027 208
  118.065 13609.9 148
  119.0856 7633.4 83
  120.0809 8786.9 96
  132.0809 91306.9 999
  133.0887 10649.5 116
  134.0963 2003.3 21
  149.0238 1894.8 20
//