ACCESSION: MSBNK-BAFG-CSL23111018784
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0002-3900000000-a7a70204a8bf65c4f452
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  37.0068 2.3 20
  38.0148 1.6 14
  39.0219 17.6 155
  74.0127 5.2 45
  75.0026 2.3 20
  75.0207 12.5 110
  95.0274 29 256
  99.0023 1.4 12
  113.0369 1.5 13
  114.0442 1.5 13
  119.0083 1.3 11
  123.0337 6.3 55
  125.0176 14.7 129
  133.0432 2.5 22
  140.047 3.2 28
  141.0538 2 17
  143.0269 2.2 19
  145.0236 113 999
  163.0332 3.3 29
  170.0377 3.2 28
  173.0297 1.5 13
  182.0341 2.3 20
  183.0394 2.2 19
  189.0365 1.5 13
  190.0442 4.6 40
  210.0539 1.3 11
  238.0451 1.4 12
//