ACCESSION: MSBNK-LCSB-LU102752
RECORD_TITLE: Oxycarboxin; LC-ESI-QFT; MS2; CE: 30; 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 3208
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3207
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.600 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0493
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 546805.972168
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$SPLASH: splash10-0002-3900000000-576dda5c3d20fe490308
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.94
  63.9623 O2S- 1 63.9624 -2.04
  83.0503 C5H7O- 1 83.0502 0.63
  92.0508 C6H6N- 2 92.0506 2.31
  105.0017 C3H5O2S- 1 105.0016 1.06
  120.9966 C3H5O3S- 1 120.9965 0.56
  130.9808 C4H3O3S- 1 130.9808 -0.2
  147.0122 C5H7O3S- 2 147.0121 0.28
  158.061 C10H8NO- 1 158.0611 -0.99
  266.0493 C12H12NO4S- 1 266.0493 0.04
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0345 7629.2 35
  63.9623 1988.1 9
  83.0503 83234.1 386
  92.0508 2144.7 9
  105.0017 1977.8 9
  120.9966 20126.6 93
  130.9808 3402.9 15
  147.0122 215401.7 999
  158.061 5784.4 26
  266.0493 17864.9 82
//