ACCESSION: MSBNK-BAFG-CSL23111015730
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00dl-9600000000-8b95273ebbf27c84b824
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.0228 2.1 82
  41.0386 9.2 360
  42.0337 7.2 282
  43.0544 12.5 489
  44.0497 0.8 31
  56.0496 10 391
  57.0572 1.9 74
  70.0288 25.5 999
  70.0429 0.6 23
  70.0476 0.5 19
  70.0653 16.4 642
  72.0432 1.3 50
  84.0799 0.5 19
  85.0889 0.8 31
  98.0595 0.8 31
  110.9974 0.4 15
  112.0745 0.5 19
  122.9994 1 39
  124.0069 0.5 19
  125.0148 2 78
  132.9608 5.5 215
  138.0102 0.6 23
  139.0169 0.5 19
  142.9442 1.6 62
  153.0088 0.7 27
  158.9761 3.8 148
  159.9832 1.3 50
  160.9546 3 117
  161.9638 9.8 383
  166.921 14.6 571
  167.0139 1 39
  169.9688 0.5 19
  173.9865 0.9 35
  174.9702 1.7 66
  178.9222 0.8 31
  179.9293 2.9 113
  180.0189 0.5 19
  186.9702 0.5 19
  187.979 1.8 70
  192.936 0.6 23
  194.9158 8 313
  194.951 0.8 31
  196.9319 3.9 152
  206.9293 1 39
  215.9969 0.5 19
  222.9453 1.1 43
//