ACCESSION: MSBNK-Eawag-EQ00381306
RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0ufr-0900000000-aba1fd02bf392f6b8e3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -1.24
  89.0384 C7H5+ 1 89.0386 -2.51
  98.9992 C5H4Cl+ 1 98.9996 -3.93
  102.0119 C2H4N3S+ 1 102.012 -1.66
  114.0119 C3H4N3S+ 1 114.012 -1.52
  115.0541 C9H7+ 1 115.0542 -1.27
  125.0151 C7H6Cl+ 1 125.0153 -0.96
  126.0464 C10H6+ 1 126.0464 0.07
  128.0619 C10H8+ 1 128.0621 -1.34
  141.0698 C11H9+ 2 141.0699 -0.23
  145.0645 C10H9O+ 1 145.0648 -2.01
  149.015 C9H6Cl+ 1 149.0153 -1.62
  152.0619 CH15ClN3OS+ 2 152.0619 -0.14
  153.0697 CH16ClN3OS+ 2 153.0697 0.09
  154.0775 C12H10+ 1 154.0777 -1.44
  155.0607 C10H7N2+ 1 155.0604 1.79
  155.0852 C12H11+ 1 155.0855 -2.18
  162.0229 C10H7Cl+ 1 162.0231 -1
  166.0428 C7H8N3S+ 1 166.0433 -3.51
  175.031 C11H8Cl+ 2 175.0309 0.29
  189.0214 C10H6ClN2+ 2 189.0214 -0.18
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.029 860021.2 94
  89.0384 900842.6 99
  98.9992 424121.5 46
  102.0119 2431697.8 268
  114.0119 507518.1 55
  115.0541 437175.1 48
  125.0151 9058094 999
  126.0464 201722 22
  128.0619 1662435.8 183
  141.0698 173703.8 19
  145.0645 195814.5 21
  149.015 1690721.2 186
  152.0619 2117571 233
  153.0697 7069999.5 779
  154.0775 2982308.5 328
  155.0607 444497.7 49
  155.0852 1018315.1 112
  162.0229 2073673.4 228
  166.0428 1051703.5 115
  175.031 346434.7 38
  189.0214 293796.1 32
//
