ACCESSION: MSBNK-LCSB-LU102754
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 3197
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3195
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13.600 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 469426.1679688
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$SPLASH: splash10-053r-9100000000-957122a8289f437355c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.94
  60.9753 CHOS- 1 60.9754 -0.82
  63.9624 O2S- 1 63.9624 -0.13
  78.986 CH3O2S- 1 78.9859 1.34
  83.0138 C4H3O2- 1 83.0139 -0.36
  83.0503 C5H7O- 1 83.0502 0.82
  92.0476 C3H8O3- 1 92.0479 -2.89
  92.0506 C6H6N- 2 92.0506 0.48
  105.0015 C3H5O2S- 1 105.0016 -0.76
  120.9965 C3H5O3S- 1 120.9965 0.31
  130.9806 C4H3O3S- 1 130.9808 -1.6
  147.0122 C5H7O3S- 2 147.0121 0.69
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0345 79307.8 981
  60.9753 3007.4 37
  63.9624 8558.1 105
  78.986 8180.3 101
  83.0138 6365.7 78
  83.0503 80762.7 999
  92.0476 2089.3 25
  92.0506 30881.2 381
  105.0015 2551 31
  120.9965 23329 288
  130.9806 4166.9 51
  147.0122 15235.5 188
//