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MassBank Record: LU102702

Oxycarboxin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU102702
RECORD_TITLE: Oxycarboxin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 7117
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7114

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.629 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 4957633.3125
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$SPLASH: splash10-004i-0900000000-d12092b39f35e6ee3efd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0184 C2H6S+ 1 62.0185 -0.53
  83.0128 C4H3O2+ 1 83.0128 0.01
  120.0444 C7H6NO+ 2 120.0444 0.45
  146.9748 C4H3O4S+ 1 146.9747 1.16
  175.006 C6H7O4S+ 3 175.006 0.4
  182.9955 C10HNO3+ 1 182.9951 1.96
  189.0896 C12H13O2+ 1 189.091 -7.34
  193.0166 C12H3NO2+ 2 193.0158 4.05
  207.0321 C10H9NO2S+ 1 207.0349 -13.2
  207.9606 C12O2S+ 1 207.9614 -3.74
  250.0535 C12H12NO3S+ 1 250.0532 1
  268.0634 C12H14NO4S+ 1 268.0638 -1.55
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.0184 10230.5 9
  83.0128 3347.9 3
  120.0444 19237.3 17
  146.9748 3416.6 3
  175.006 1088058 999
  182.9955 1740.6 1
  189.0896 9157 8
  193.0166 254221.3 233
  207.0321 43615 40
  207.9606 14700.6 13
  250.0535 2875.4 2
  268.0634 8741.3 8
//

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