ACCESSION: MSBNK-BAFG-CSL23111015719
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0a4i-9400000000-682f54d50871827633b3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  37.0074 0.7 73
  38.0034 0.6 63
  38.0155 0.5 52
  39.0232 3.3 347
  41.0384 3.4 357
  42.0339 2.7 283
  43.0543 0.9 94
  56.0486 1 105
  61.0071 0.4 42
  62.0148 1.3 136
  63.0229 1.9 199
  70.0293 1.1 115
  70.0648 1.2 126
  71.9757 1 105
  72.9843 4 420
  73.0077 1 105
  74.0151 1.7 178
  82.9448 5.8 609
  89.0385 2.5 262
  95.9758 0.6 63
  96.9833 2.5 262
  98.9998 1.2 126
  106.9442 5.4 567
  107.9758 9.5 999
  108.9837 2.8 294
  122.9992 0.6 63
  125.0154 0.7 73
  132.9595 0.6 63
  144.9608 0.5 52
  166.9198 0.8 84
//