ACCESSION: MSBNK-Eawag-EQ00381352
RECORD_TITLE: Prothioconazole; 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 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 30 % (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$SPLASH: splash10-0006-2219000000-613797780772304ee053
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -2.14
  68.0254 C2H2N3- 1 68.0254 0.2
  98.9899 C2HN3S- 1 98.9897 1.95
  99.9975 C2H2N3S- 1 99.9975 0.31
  125.0164 C7H6Cl- 1 125.0164 0.76
  180.0237 C7H6N3OS- 1 180.0237 0.09
  183.0041 C9H8ClS- 1 183.0041 0.01
  216.0003 C7H7ClN3OS- 1 216.0004 -0.44
  264.0369 C12H11ClN3S- 2 264.0368 0.68
  306.0476 C14H13ClN3OS- 1 306.0473 0.73
  342.0243 C14H14Cl2N3OS- 1 342.024 0.78
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.9756 693189.7 29
  68.0254 2099839.2 90
  98.9899 424414.7 18
  99.9975 6742664 289
  125.0164 2833767.5 121
  180.0237 3481968.5 149
  183.0041 1118912.5 48
  216.0003 2726382 117
  264.0369 2941224.8 126
  306.0476 6873422 295
  342.0243 23229628 999
//
