ACCESSION: MSBNK-BAFG-CSL23111018788
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; 130 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$NAME: Picolinafen
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₁₂F₄N₂O₂
CH$EXACT_MASS: 376.0835
CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F
CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
CH$LINK: CAS 137641-05-5
CH$LINK: INCHIKEY CWKFPEBMTGKLKX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 15.501 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908
MS$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$SPLASH: splash10-004i-9100000000-dd47e3a8177835ae393b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  30.9974 0.5 11
  35.9992 0.5 11
  37.0064 2.6 58
  38.0139 1.8 40
  39.0216 7.5 168
  50.0133 0.8 17
  51.0026 3.3 74
  51.0221 0.5 11
  57.013 1.6 35
  61.0061 0.5 11
  62.0125 0.5 11
  63.0218 0.8 17
  68.9928 6.7 150
  69.0126 2.1 47
  73.0059 3 67
  74.0137 29.7 666
  75.0045 9.4 211
  75.0208 44.5 999
  81.0104 1.3 29
  83.0269 0.8 17
  87.0217 0.7 15
  92.992 0.6 13
  95.0092 0.9 20
  95.0268 13.4 300
  98.0132 0.5 11
  99.0021 3.9 87
  105.0114 0.8 17
  107.0275 1 22
  113.0374 1.3 29
  119.0091 1.3 29
  122.0139 1.3 29
  123.0292 3.2 71
  125.017 6.2 139
  133.0418 0.9 20
  140.0481 1 22
  145.0257 3.5 78
  162.0243 1 22
//