ACCESSION: MSBNK-Eawag-EQ00381303
RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0w4r-0900000000-30c65ac6c4cc0508e72a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0292 C2H3N2+ 1 55.0291 2.23
  62.9995 C2H4Cl+ 1 62.9996 -1.04
  74.9995 C3H4Cl+ 1 74.9996 -0.95
  102.0119 C2H4N3S+ 1 102.012 -1.51
  114.0119 C3H4N3S+ 1 114.012 -1.38
  125.0151 C7H6Cl+ 1 125.0153 -1.08
  149.015 C9H6Cl+ 1 149.0153 -1.42
  153.0696 CH16ClN3OS+ 2 153.0697 -0.6
  154.0775 C12H10+ 1 154.0777 -1.53
  155.0857 C12H11+ 1 155.0855 1.07
  158.9765 C7H5Cl2+ 1 158.9763 1.62
  162.023 C10H7Cl+ 1 162.0231 -0.34
  163.0307 C10H8Cl+ 1 163.0309 -1.24
  166.0429 C7H8N3S+ 1 166.0433 -2.5
  189.0462 C12H10Cl+ 1 189.0466 -1.75
  190.0539 C12H11Cl+ 1 190.0544 -2.75
  196.9916 C10H7Cl2+ 1 196.9919 -1.54
  225.0235 C12H11Cl2+ 2 225.0232 1.07
  290.051 C14H13ClN3S+ 1 290.0513 -0.96
  326.0279 C14H14Cl2N3S+ 1 326.028 -0.27
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0292 267090.1 28
  62.9995 168407.2 17
  74.9995 609943.6 64
  102.0119 5917125.5 624
  114.0119 5580633.5 589
  125.0151 8190722.5 864
  149.015 1634281.5 172
  153.0696 2730082 288
  154.0775 7704649 813
  155.0857 209034.1 22
  158.9765 388267.9 40
  162.023 1706316.2 180
  163.0307 2575498.2 271
  166.0429 1971817 208
  189.0462 9462214 999
  190.0539 1137614.2 120
  196.9916 2535049.5 267
  225.0235 1134622.1 119
  290.051 805714.6 85
  326.0279 564465.6 59
//
