ACCESSION: MSBNK-Eawag-EQ00311904
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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-0900000000-3d5dc4e69f6086ec8f09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0729 C10H9N+ 1 143.073 -0.04
  144.0808 C10H10N+ 1 144.0808 -0.12
  164.0261 C9H7ClN+ 2 164.0262 -0.45
  173.9871 C7H6Cl2N+ 2 173.9872 -0.24
  177.0339 C10H8ClN+ 1 177.034 -0.32
  178.042 C10H9ClN+ 1 178.0418 0.99
  179.0495 C10H10ClN+ 1 179.0496 -0.54
  184.992 C9H7Cl2+ 1 184.9919 0.42
  188.0703 C11H10NO2+ 1 188.0706 -1.6
  212.0029 C10H8Cl2N+ 1 212.0028 0.56
  217.9769 C8H6Cl2NO2+ 2 217.977 -0.51
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  143.0729 16658.6 58
  144.0808 65444.9 229
  164.0261 33276.6 116
  173.9871 284735.1 999
  177.0339 15641.3 54
  178.042 20620.2 72
  179.0495 22759.8 79
  184.992 8864.9 31
  188.0703 17939.9 62
  212.0029 18396.3 64
  217.9769 25683.5 90
//
