ACCESSION: MSBNK-Eawag-EQ00311905
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3119
CH$NAME: Vinclozolin
CH$NAME: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H9Cl2NO3
CH$EXACT_MASS: 284.9959485
CH$SMILES: CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C
CH$IUPAC: InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3
CH$LINK: CAS 50471-44-8
CH$LINK: CHEBI 83732
CH$LINK: KEGG C10981
CH$LINK: PUBCHEM CID:39676
CH$LINK: INCHIKEY FSCWZHGZWWDELK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36278
AC$INSTRUMENT: Q Exactive Plus
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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.008 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 286.0032
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1605370.78
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-0900000000-fbf44500e4a7d624735b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0104 C7H5ClN+ 2 138.0105 -0.54
  143.073 C10H9N+ 1 143.073 0.6
  144.0808 C10H10N+ 1 144.0808 0.41
  164.026 C9H7ClN+ 2 164.0262 -1.1
  173.9871 C7H6Cl2N+ 2 173.9872 -0.33
  177.0339 C10H8ClN+ 1 177.034 -0.66
  178.0419 C10H9ClN+ 1 178.0418 0.73
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  138.0104 8442 32
  143.073 29602.3 113
  144.0808 69826.3 267
  164.026 31657.6 121
  173.9871 260339.2 999
  177.0339 9930.4 38
  178.0419 13689.3 52
//
