ACCESSION: MSBNK-Eawag-EQ00381305
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-372
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$SPLASH: splash10-0ufr-0900000000-8b406feadec78176aa13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -1.31
  89.0387 C7H5+ 1 89.0386 1.86
  102.0119 C2H4N3S+ 1 102.012 -1.36
  114.0119 C3H4N3S+ 1 114.012 -1.65
  115.0542 C9H7+ 1 115.0542 0.19
  125.0151 C7H6Cl+ 1 125.0153 -1.15
  128.0619 C10H8+ 1 128.0621 -1.1
  149.015 C9H6Cl+ 1 149.0153 -1.42
  152.0617 CH15ClN3OS+ 2 152.0619 -1.15
  153.0697 CH16ClN3OS+ 2 153.0697 -0.01
  154.0775 C12H10+ 1 154.0777 -1.34
  155.0607 C10H7N2+ 1 155.0604 2.28
  155.0854 C12H11+ 1 155.0855 -1
  158.9759 C7H5Cl2+ 1 158.9763 -2.41
  162.0228 C10H7Cl+ 1 162.0231 -1.47
  163.0306 C10H8Cl+ 1 163.0309 -1.8
  166.043 C7H8N3S+ 1 166.0433 -1.85
  175.031 C11H8Cl+ 2 175.0309 0.72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.029 1043556 97
  89.0387 324833.6 30
  102.0119 3513594 327
  114.0119 1508459.6 140
  115.0542 230543.4 21
  125.0151 10725783 999
  128.0619 1550712.9 144
  149.015 2260208 210
  152.0617 1574108.5 146
  153.0697 5818495.5 541
  154.0775 6619835.5 616
  155.0607 531259.6 49
  155.0854 1461007.8 136
  158.9759 449171.6 41
  162.0228 3083728 287
  163.0306 495329.6 46
  166.043 2098653.5 195
  175.031 408482.3 38
//
