ACCESSION: MSBNK-Eawag-EQ00381355
RECORD_TITLE: Prothioconazole; 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 3813
CH$NAME: Prothioconazole
CH$NAME: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H15Cl2N3OS
CH$EXACT_MASS: 343.0312885
CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl
CH$IUPAC: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
CH$LINK: CAS 178928-70-6
CH$LINK: CHEBI 84008
CH$LINK: KEGG C18888
CH$LINK: PUBCHEM CID:6451142
CH$LINK: INCHIKEY MNHVNIJQQRJYDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4953623
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-370
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 11.780 min
MS$FOCUSED_ION: BASE_PEAK 342.0242
MS$FOCUSED_ION: PRECURSOR_M/Z 342.024
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$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$SPLASH: splash10-0a4j-9100000000-cf9def3a54eee468ea49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 0.03
  68.0254 C2H2N3- 1 68.0254 -0.59
  71.9914 C2H2NS- 1 71.9913 0.44
  98.9897 C2HN3S- 1 98.9897 0.72
  99.9975 C2H2N3S- 1 99.9975 0.15
  114.0132 C3H4N3S- 1 114.0131 0.83
  122.0363 C5H4N3O- 1 122.036 2.28
  125.0164 C7H6Cl- 1 125.0164 0.51
  180.0239 C7H6N3OS- 1 180.0237 1.03
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.9757 6303527 999
  68.0254 2454882.2 389
  71.9914 226473.3 35
  98.9897 1120866.1 177
  99.9975 5098186 807
  114.0132 276980.3 43
  122.0363 344910.5 54
  125.0164 1498477.8 237
  180.0239 364249.7 57
//
