ACCESSION: MSBNK-BAFG-CSL23111018949
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Prothioconazole-desthio
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₄H₁₅Cl₂N₃O
CH$EXACT_MASS: 311.0592
CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl
CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
CH$LINK: CAS 120983-64-4
CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 312.0672
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00fr-9700000000-761f447ebe98e4e649dc
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.0298 1.9807 7
  65.0389 1.7922 6
  70.0413 272.988 999
  89.0391 5.0614 18
  90.0474 1.0534 3
  99 2.2817 8
  103.0547 3.3673 12
  115.0547 3.564 13
  116.0623 3.7633 13
  125.0163 179.001 655
  127.0537 1.0773 3
  128.0626 1.8709 6
  129.0703 1.9125 6
  130.0773 1.0188 3
  137.0142 1.4982 5
  139.0312 4.9859 18
  141.0698 2.7137 9
  142.0777 4.3059 15
  149.0154 1.7346 6
  151.0307 3.5556 13
  152.0628 1.4226 5
  153.0702 6.4097 23
  154.078 7.9133 28
  158.9762 1.4192 5
  162.0229 1.0031 3
  163.0304 1.2839 4
  177.0468 1.5285 5
  189.0468 3.2736 11
  312.0664 13.0804 47
//