ACCESSION: MSBNK-BAFG-CSL23111015733
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0a4i-9500000000-b6f51e07811d87b60888
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  38.0022 0.5 73
  38.0152 0.7 102
  39.0231 3.1 455
  41.0388 4 587
  42.0339 3.4 499
  43.0542 1.2 176
  44.0504 0.5 73
  56.0495 1.4 205
  62.0149 0.8 117
  63.0227 1.6 235
  70.0287 1.2 176
  70.0651 1.6 235
  71.9767 0.7 102
  72.9838 4.2 617
  73.0066 0.7 102
  74.0156 1.2 176
  75.0226 0.5 73
  82.9447 6.8 999
  89.039 2.7 396
  90.0462 0.5 73
  95.9759 0.5 73
  96.9834 2.3 337
  97.9917 0.6 88
  98.9996 1.2 176
  106.9439 5.5 808
  107.976 6.5 954
  108.9846 2.9 426
  122.9985 0.9 132
  125.0156 1.4 205
  130.9444 0.5 73
  132.9594 1.3 190
  142.9448 1.1 161
  144.9602 0.6 88
  158.9755 0.6 88
  161.9617 1.1 161
  166.9217 2.9 426
//