ACCESSION: MSBNK-BAFG-CSL23111015727
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00r6-9800000000-d0cab1f9154326dbcac4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  38.0025 0.4 24
  39.0229 2 123
  41.0388 8.5 524
  42.0339 7.2 444
  43.0544 7.9 487
  44.0496 0.8 49
  56.0497 7.6 468
  57.0571 1.3 80
  70.0286 12.7 783
  70.0651 9.3 573
  72.0438 0.4 24
  72.9838 1 61
  82.9453 1.8 111
  89.0377 0.7 43
  98.0599 0.4 24
  106.9447 1.8 111
  107.9761 0.7 43
  111.0008 1 61
  123.0008 1.3 80
  125.0151 2.5 154
  125.985 0.5 30
  132.96 5.4 333
  138.0133 0.5 30
  142.9452 2.8 172
  146.9743 0.5 30
  153.0116 0.6 37
  158.9768 1.7 104
  159.9811 0.5 30
  160.9542 1.2 74
  161.9634 8.2 505
  166.921 16.2 999
  167.0133 0.6 37
  169.9681 0.5 30
  172.9648 0.8 49
  174.9716 0.6 37
  178.9207 1 61
  179.9292 3.1 191
  180.021 0.4 24
  194.9156 1.9 117
  196.9319 1.5 92
  206.9268 0.7 43
//