ACCESSION: MSBNK-Eawag-EQ00381307
RECORD_TITLE: Prothioconazole; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0ufr-3900000000-2b4a45810c64e9dc6632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.05
  55.029 C2H3N2+ 1 55.0291 -0.68
  63.0228 C5H3+ 1 63.0229 -1.93
  65.0385 C5H5+ 1 65.0386 -1.6
  72.9839 C3H2Cl+ 1 72.984 -0.41
  77.0387 C6H5+ 1 77.0386 1.33
  89.0385 C7H5+ 1 89.0386 -1.39
  90.0464 C7H6+ 1 90.0464 -0.34
  98.9995 C5H4Cl+ 1 98.9996 -1.08
  102.012 C2H4N3S+ 1 102.012 -0.61
  105.0449 C6H5N2+ 1 105.0447 1.19
  114.0465 C9H6+ 1 114.0464 0.61
  115.0541 C9H7+ 1 115.0542 -1.4
  125.0151 C7H6Cl+ 1 125.0153 -0.9
  126.0462 C10H6+ 1 126.0464 -1.51
  127.0539 C10H7+ 1 127.0542 -2.29
  128.0619 C10H8+ 1 128.0621 -1.45
  141.0701 C11H9+ 2 141.0699 1.72
  145.0649 C10H9O+ 2 145.0648 0.83
  149.0151 C9H6Cl+ 1 149.0153 -1.01
  151.0546 C12H7+ 2 151.0542 2.16
  152.0618 CH15ClN3OS+ 2 152.0619 -0.44
  153.0697 CH16ClN3OS+ 2 153.0697 -0.41
  155.0602 C10H7N2+ 1 155.0604 -1.36
  162.023 C10H7Cl+ 1 162.0231 -0.72
  169.0648 C12H9O+ 2 169.0648 -0.12
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0386 210905.8 35
  55.029 394247 66
  63.0228 493888.9 83
  65.0385 450634.9 76
  72.9839 214777.9 36
  77.0387 321435 54
  89.0385 3530618.2 598
  90.0464 1327419.6 225
  98.9995 1872837.9 317
  102.012 912300.2 154
  105.0449 153335.4 25
  114.0465 372581.7 63
  115.0541 1268850.6 215
  125.0151 4658289 789
  126.0462 811495.1 137
  127.0539 587282.1 99
  128.0619 2150020.8 364
  141.0701 276240.7 46
  145.0649 329391.7 55
  149.0151 1216953.6 206
  151.0546 262964.9 44
  152.0618 3888245 659
  153.0697 5892568.5 999
  155.0602 734928.9 124
  162.023 1168004.6 198
  169.0648 251925.2 42
//
