ACCESSION: MSBNK-BAFG-CSL23111018780
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00b9-9000000000-6965ab0a64ab36260451
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  30.995 0.5 14
  35.9992 0.8 22
  37.0062 2.5 70
  38.0136 1.9 53
  39.0218 4.8 135
  50.0144 1.1 31
  51.003 2.1 59
  51.0221 0.6 16
  57.0125 1.7 47
  61.0053 0.7 19
  63.0207 0.9 25
  68.0018 0.4 11
  68.9935 5.9 166
  69.0118 2 56
  73.0056 3.4 95
  74.0134 35.4 999
  75.0032 8.4 237
  75.021 35.1 990
  81.0116 1.1 31
  87.0211 0.5 14
  92.9904 0.9 25
  95.0092 0.6 16
  95.0275 5.8 163
  98.0142 0.5 14
  99.0039 3.8 107
  101.0166 0.5 14
  105.0129 0.6 16
  107.0276 0.4 11
  113.0373 1.4 39
  119.0085 0.6 16
  122.0141 1.6 45
  123.0085 0.4 11
  123.0305 1.6 45
  124.0123 0.4 11
  125.0186 1.9 53
  133.0448 0.5 14
  140.0469 0.7 19
  145.0231 1.1 31
//