ACCESSION: MSBNK-BAFG-CSL23111015723
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00dl-9600000000-0d6b669ab209932ac9fb
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  39.0228 1.7 49
  41.0385 6 175
  42.0339 6.1 178
  43.0542 12.1 354
  44.0494 0.7 20
  56.0492 8.8 257
  57.0572 2.2 64
  70.0286 34.1 999
  70.0451 2.6 76
  70.0647 19.5 571
  71.0377 0.5 14
  72.0444 0.8 23
  84.0801 0.4 11
  85.0883 2.2 64
  98.0613 1.6 46
  106.0407 0.4 11
  123.0001 0.7 20
  125.0139 1.2 35
  132.9595 2.6 76
  138.0097 0.9 26
  139.0103 0.8 23
  146.9734 0.7 20
  153.011 0.6 17
  158.9754 4.4 128
  159.9838 1.8 52
  160.9546 2.8 82
  161.9632 5 146
  166.0035 0.8 23
  166.9213 9.4 275
  167.012 1.1 32
  169.968 0.5 14
  173.9875 2.6 76
  174.9694 3.3 96
  178.9205 0.5 14
  179.9287 3.2 93
  180.0218 0.5 14
  186.9709 1.2 35
  187.9789 2.6 76
  192.9354 0.8 23
  194.9156 13.4 392
  194.9515 1.3 38
  196.9319 5.5 161
  201.9801 1 29
  202.9893 0.5 14
  204.9355 0.5 14
  206.9273 0.6 17
  215.9958 0.7 20
  222.9473 3.2 93
//