ACCESSION: MSBNK-LCSB-LU102704
RECORD_TITLE: Oxycarboxin; 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 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 7096
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7091
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 4303218.875
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$SPLASH: splash10-004i-1900000000-745c07beead0b309d07a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 0.03
  62.0184 C2H6S+ 1 62.0185 -0.47
  67.0179 C4H3O+ 1 67.0178 0.7
  68.997 C3HO2+ 1 68.9971 -2.05
  83.0128 C4H3O2+ 1 83.0128 0.19
  119.0603 CH13NO3S+ 1 119.0611 -6.33
  120.0445 C7H6NO+ 2 120.0444 0.83
  132.9955 C4H5O3S+ 1 132.9954 0.7
  146.9747 C4H3O4S+ 1 146.9747 0.02
  175.006 C6H7O4S+ 3 175.006 0.4
  179.0011 C11HNO2+ 2 179.0002 5.39
  182.996 C10HNO3+ 2 182.9951 5.04
  193.0167 C12H3NO2+ 2 193.0158 4.45
  207.0326 C10H9NO2S+ 1 207.0349 -10.98
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.0106 2062.3 13
  62.0184 15989.4 103
  67.0179 4707.6 30
  68.997 9149.8 59
  83.0128 15501 100
  119.0603 2797.3 18
  120.0445 6969.5 45
  132.9955 6652.5 43
  146.9747 12246.7 79
  175.006 154487.4 999
  179.0011 2770.9 17
  182.996 2479.8 16
  193.0167 36993.1 239
  207.0326 4596.8 29
//