ACCESSION: MSBNK-Eawag-EQ00311902
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-02ti-0090000000-d53ddc20214b9be4b4f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.9872 C7H6Cl2N+ 2 173.9872 0.02
  179.0497 C10H10ClN+ 1 179.0496 0.23
  204.0212 C11H7ClNO+ 1 204.0211 0.41
  212.003 C10H8Cl2N+ 1 212.0028 0.92
  214.0185 C10H10Cl2N+ 1 214.0185 0.1
  217.977 C8H6Cl2NO2+ 2 217.977 -0.23
  223.0394 C11H10ClNO2+ 1 223.0395 -0.21
  239.9973 C11H8Cl2NO+ 1 239.9977 -1.99
  242.0128 C11H10Cl2NO+ 1 242.0134 -2.45
  286.0032 C12H10Cl2NO3+ 1 286.0032 -0.15
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  173.9872 19124.7 105
  179.0497 32737.2 180
  204.0212 19945.2 109
  212.003 45260.2 249
  214.0185 46602.1 256
  217.977 181414.9 999
  223.0394 53440.9 294
  239.9973 29824.5 164
  242.0128 16044.5 88
  286.0032 100660.2 554
//
