ACCESSION: MSBNK-BAFG-CSL23111015729
RECORD_TITLE: Prochloraz; 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$NAME: Prochloraz
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₅H₁₆Cl₃N₃O₂
CH$EXACT_MASS: 375.0308
CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2
CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
CH$LINK: CAS 67747-09-5
CH$LINK: INCHIKEY TVLSRXXIMLFWEO-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 11.258 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381
MS$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$SPLASH: splash10-00di-9431000000-a5c5b66399530194b731
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.0225 1 20
  41.0387 4.8 100
  42.0342 4.4 91
  43.0545 11.6 241
  44.0495 0.5 10
  56.0492 7.6 158
  57.058 2 41
  70.0291 47.9 999
  70.0462 2.8 58
  70.0648 20.5 427
  72.044 0.8 16
  85.0884 7.9 164
  98.0595 2.4 50
  106.0427 0.6 12
  113.0837 1.5 31
  122.9993 0.5 10
  132.9599 1.4 29
  138.0102 0.8 16
  158.9772 2.9 60
  159.9854 1 20
  160.9556 1.2 25
  161.963 3 62
  166.0062 1.6 33
  166.9207 4.3 89
  167.013 2 41
  173.9867 2.2 45
  174.9723 3.7 77
  179.9297 2.2 45
  180.0217 0.9 18
  186.9713 1.3 27
  187.9798 1.9 39
  194.9163 13.2 275
  194.9513 1.8 37
  196.9315 5.6 116
  201.9821 5.8 120
  202.9911 0.9 18
  206.9267 0.8 16
  209.0596 1.2 25
  215.9986 0.9 18
  222.9482 9.7 202
  237.9578 2.3 47
  244.0291 3.4 70
  245.0362 2.5 52
  265.9542 8.1 168
  280.0064 3.9 81
  308.0005 15.8 329
//