ACCESSION: MSBNK-Eawag-EQ00322005
RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3220

CH$NAME: Fenpropathrin
CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₃NO₃
CH$EXACT_MASS: 349.1677936
CH$SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
CH$IUPAC: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3
CH$LINK: CAS 64257-84-7
CH$LINK: CHEBI 39353
CH$LINK: KEGG C18411
CH$LINK: PUBCHEM CID:47326
CH$LINK: INCHIKEY XQUXKZZNEFRCAW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43074

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.828 min

MS$FOCUSED_ION: BASE_PEAK 372.1566
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-0a4i-9200000000-a79eab2eb8170bbab60a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.25
  55.0542 C4H7+ 1 55.0542 -0.72
  57.0698 C4H9+ 1 57.0699 -0.6
  69.0335 C4H5O+ 1 69.0335 -0.06
  69.0698 C5H9+ 1 69.0699 -0.73
  83.0855 C6H11+ 1 83.0855 -0.23
  97.1011 C7H13+ 1 97.1012 -0.73
  125.096 C8H13O+ 1 125.0961 -0.62
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0387 158683.4 25
  55.0542 6206817.5 999
  57.0698 4097685.8 659
  69.0335 326185.3 52
  69.0698 1771962.8 285
  83.0855 788566.5 126
  97.1011 2829938.5 455
  125.096 3863005 621
//