ACCESSION: MSBNK-Eawag-EQ00381302
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-372
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 11.770 min
MS$FOCUSED_ION: BASE_PEAK 344.0382
MS$FOCUSED_ION: PRECURSOR_M/Z 344.0386
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$SPLASH: splash10-004i-0934000000-6fd79e18cf20d07fc14d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.0119 C2H4N3S+ 1 102.012 -1.44
  114.0119 C3H4N3S+ 1 114.012 -1.32
  125.015 C7H6Cl+ 1 125.0153 -1.63
  149.0146 C9H6Cl+ 1 149.0153 -4.49
  153.0698 CH16ClN3OS+ 2 153.0697 0.49
  154.0773 C12H10+ 1 154.0777 -2.33
  163.0305 C10H8Cl+ 1 163.0309 -2.46
  166.0436 C7H8N3S+ 1 166.0433 1.55
  189.0462 C12H10Cl+ 1 189.0466 -1.91
  190.0539 C12H11Cl+ 1 190.0544 -2.51
  196.9916 C10H7Cl2+ 1 196.9919 -1.93
  225.0228 C12H11Cl2+ 1 225.0232 -1.85
  290.0511 C14H13ClN3S+ 1 290.0513 -0.65
  326.0278 C14H14Cl2N3S+ 1 326.028 -0.74
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  102.0119 4783752.5 351
  114.0119 3471997 255
  125.015 2470602.8 181
  149.0146 511755.8 37
  153.0698 553923.7 40
  154.0773 1229283.5 90
  163.0305 1359408.4 99
  166.0436 433158.7 31
  189.0462 9017153 663
  190.0539 373951.7 27
  196.9916 3172925.5 233
  225.0228 6169252 453
  290.0511 4761080.5 350
  326.0278 13581673 999
//
