ACCESSION: MSBNK-Eawag-EQ00311903
RECORD_TITLE: Vinclozolin; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-00xr-0960000000-724eb948d8c09d6b4611
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.0808 C10H10N+ 1 144.0808 0.41
  164.0263 C9H7ClN+ 2 164.0262 1.13
  173.9872 C7H6Cl2N+ 2 173.9872 -0.15
  178.042 C10H9ClN+ 1 178.0418 1.33
  179.0496 C10H10ClN+ 1 179.0496 -0.11
  188.0709 C11H10NO2+ 1 188.0706 1.56
  204.0212 C11H7ClNO+ 1 204.0211 0.48
  207.0443 C11H10ClNO+ 1 207.0445 -1.22
  212.003 C10H8Cl2N+ 1 212.0028 0.77
  214.0182 C10H10Cl2N+ 1 214.0185 -1.47
  217.9769 C8H6Cl2NO2+ 2 217.977 -0.3
  223.0393 C11H10ClNO2+ 1 223.0395 -0.48
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  144.0808 26250 172
  164.0263 23712.6 156
  173.9872 151600.5 999
  178.042 19994.5 131
  179.0496 51845.1 341
  188.0709 21197.7 139
  204.0212 9927.4 65
  207.0443 9336.3 61
  212.003 43203.2 284
  214.0182 11106.3 73
  217.9769 121004.8 797
  223.0393 28459.5 187
//
