ACCESSION: MSBNK-LCSB-LU102703
RECORD_TITLE: Oxycarboxin; 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 1027
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7129
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7127
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Oxycarboxin
CH$NAME: 6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₄S
CH$EXACT_MASS: 267.0565
CH$SMILES: CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1
CH$IUPAC: InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
CH$LINK: CAS 5259-88-1
CH$LINK: CHEBI 7858
CH$LINK: KEGG C10956
CH$LINK: PUBCHEM CID:21330
CH$LINK: INCHIKEY AMEKQAFGQBKLKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20048

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 13.629 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 268.0638
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4240936.03125
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$SPLASH: splash10-004i-0900000000-2aa45c4c29082dbf449b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0107 C2H5S+ 1 61.0106 0.28
  62.0185 C2H6S+ 1 62.0185 0.08
  67.0179 C4H3O+ 1 67.0178 1.05
  68.997 C3HO2+ 1 68.9971 -1.38
  83.0128 C4H3O2+ 1 83.0128 0.19
  119.0603 CH13NO3S+ 1 119.0611 -6.33
  120.0445 C7H6NO+ 2 120.0444 1.27
  132.9954 C4H5O3S+ 1 132.9954 0.36
  146.9747 C4H3O4S+ 1 146.9747 0.64
  175.0061 C6H7O4S+ 3 175.006 0.58
  179.0008 C11HNO2+ 1 179.0002 3.51
  182.9958 C10HNO3+ 2 182.9951 3.96
  189.0893 C12H13O2+ 1 189.091 -9.28
  193.0167 C12H3NO2+ 2 193.0158 4.29
  207.0321 C10H9NO2S+ 1 207.0349 -13.42
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.0107 3092.7 5
  62.0185 20416.3 35
  67.0179 2367.5 4
  68.997 8335.3 14
  83.0128 14110.9 24
  119.0603 4388.3 7
  120.0445 11295.4 19
  132.9954 7808 13
  146.9747 16913.5 29
  175.0061 579311.2 999
  179.0008 6204.6 10
  182.9958 5215.3 8
  189.0893 2590.7 4
  193.0167 151353.2 261
  207.0321 21708 37
//