ACCESSION: MSBNK-LCSB-LU052504
RECORD_TITLE: Oxadixyl; LC-ESI-QFT; MS2; CE: 60; 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 7621
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7618
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2609358
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$SPLASH: splash10-053r-4900000000-714c65a4aba72095f4ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.74
  86.0965 C5H12N+ 1 86.0964 0.69
  91.0543 C7H7+ 1 91.0542 1.19
  102.055 C4H8NO2+ 1 102.055 0.85
  105.07 C8H9+ 1 105.0699 0.94
  117.0574 C8H7N+ 1 117.0573 1.25
  118.0653 C8H8N+ 1 118.0651 1.73
  119.0857 C9H11+ 1 119.0855 1.08
  120.0809 C8H10N+ 1 120.0808 1
  121.0648 C8H9O+ 1 121.0648 0.13
  132.0808 C9H10N+ 1 132.0808 0.06
  133.0886 C9H11N+ 1 133.0886 -0.38
  149.0234 C8H5O3+ 1 149.0233 0.4
  219.0576 C14H7N2O+ 1 219.0553 10.51
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0652 26039.4 621
  86.0965 24822.7 592
  91.0543 2052.5 48
  102.055 3246.8 77
  105.07 4557.4 108
  117.0574 8828.9 210
  118.0653 5057.4 120
  119.0857 6727.6 160
  120.0809 4003.1 95
  121.0648 2465.6 58
  132.0808 41875.8 999
  133.0886 16728.5 399
  149.0234 3065.7 73
  219.0576 6303.3 150
//