ACCESSION: MSBNK-Eawag-EQ00381304
RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0ufr-0900000000-22d3209325efe2784f9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 1.05
  74.9994 C3H4Cl+ 1 74.9996 -2.47
  102.0119 C2H4N3S+ 1 102.012 -1.51
  114.0119 C3H4N3S+ 1 114.012 -1.12
  125.0151 C7H6Cl+ 1 125.0153 -1.33
  128.062 C10H8+ 1 128.0621 -0.14
  145.0645 C10H9O+ 1 145.0648 -1.69
  149.015 C9H6Cl+ 1 149.0153 -1.83
  153.0697 CH16ClN3OS+ 2 153.0697 0.09
  154.0775 C12H10+ 1 154.0777 -1.63
  155.0853 C12H11+ 1 155.0855 -1.2
  158.9759 C7H5Cl2+ 1 158.9763 -2.22
  162.0228 C10H7Cl+ 1 162.0231 -1.94
  163.0305 C10H8Cl+ 1 163.0309 -2.65
  166.0432 C7H8N3S+ 1 166.0433 -0.75
  182.9761 C9H5Cl2+ 1 182.9763 -1.22
  189.0218 C10H6ClN2+ 2 189.0214 2.16
  189.0465 C12H10Cl+ 1 189.0466 -0.21
  196.9912 C10H7Cl2+ 1 196.9919 -3.94
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0291 652707.1 78
  74.9994 605771.6 72
  102.0119 3661357.2 440
  114.0119 3056116 367
  125.0151 8309734 999
  128.062 841978.6 101
  145.0645 175982 21
  149.015 1670113.9 200
  153.0697 3422957.2 411
  154.0775 7814936 939
  155.0853 834061.1 100
  158.9759 333630.3 40
  162.0228 2277643 273
  163.0305 1110103.2 133
  166.0432 1919533.1 230
  182.9761 201583.5 24
  189.0218 526351.4 63
  189.0465 2169476.5 260
  196.9912 531605.9 63
//
