ACCESSION: MSBNK-BAFG-CSL23111018248
RECORD_TITLE: Fluopyram; 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$NAME: Fluopyram
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₆H₁₁ClF₆N₂O
CH$EXACT_MASS: 396.0464
CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F
CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
CH$LINK: CAS 658066-35-4
CH$LINK: INCHIKEY KVDJTXBXMWJJEF-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 12.765 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537
MS$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$SPLASH: splash10-00b9-9000000000-c34710519663f83a822c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0159 7.5 22
  51.0048 15.9 48
  51.0214 5.9 17
  57.0134 9.3 28
  68.9947 46.4 140
  69.0114 8.5 25
  73.0068 16.3 49
  74.015 171.3 519
  75.021 329.3 999
  76.0182 5 15
  81.0133 8 24
  92.9941 3.7 11
  95.0131 4.4 13
  95.0289 69.4 210
  99.0032 22.7 68
  105.0129 4.4 13
  119.0098 7.1 21
  123.0336 9.5 28
  125.0187 26.2 79
  145.0252 18.9 57
//