ACCESSION: MSBNK-BAFG-CSL23111015721
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$SPLASH: splash10-00di-9320000000-7dcf8216a3bd42f1f4b9
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  39.0229 1.3 21
  41.0384 5.2 87
  42.0337 4.5 75
  43.0542 15.5 261
  56.0495 9.7 163
  57.0566 2.5 42
  70.0289 59.2 999
  70.0524 9.9 167
  70.0646 20.3 342
  71.0369 0.8 13
  72.0437 1.5 25
  84.0801 0.7 11
  85.0884 10.2 172
  98.0593 3.4 57
  112.0759 0.9 15
  113.0836 1.8 30
  138.0113 1 16
  158.9756 3 50
  159.9831 1.3 21
  160.9545 1.2 20
  161.9626 2.2 37
  166.0032 3.6 60
  166.9209 2.6 43
  167.012 2.9 48
  173.9865 3.6 60
  174.9704 5 84
  179.9275 2.1 35
  180.0203 0.8 13
  186.9725 1.4 23
  187.9783 2 33
  192.9366 0.7 11
  194.9157 15 253
  194.9513 2.9 48
  196.9305 6 101
  201.9803 6 101
  202.9903 1.1 18
  204.9371 0.9 15
  206.9291 0.8 13
  208.0518 0.6 10
  209.0592 1.2 20
  215.9957 1.2 20
  222.9473 14.8 249
  237.9593 2 33
  244.0304 2.1 35
  245.0363 2.7 45
  265.9527 3.3 55
  280.0065 1.9 32
  307.9994 4.4 74
//