ACCESSION: MSBNK-Eawag-EQ00322008
RECORD_TITLE: Fenpropathrin; LC-ESI-QFT; MS2; CE: 150%; 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$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
AC$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 15.161 min

MS$FOCUSED_ION: BASE_PEAK 350.1751
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 152232239.02
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$SPLASH: splash10-0aor-9000000000-52dc1d372cc941041a0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.25
  53.0385 C4H5+ 1 53.0386 -0.9
  55.0542 C4H7+ 1 55.0542 -0.09
  57.0699 C4H9+ 1 57.0699 -0.29
  65.0385 C5H5+ 1 65.0386 -1.77
  67.0542 C5H7+ 1 67.0542 -0.54
  79.054 C6H7+ 1 79.0542 -3.46
  95.0491 C6H7O+ 1 95.0491 -0.09
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  51.0228 44604 47
  53.0385 189745.6 200
  55.0542 947284.8 999
  57.0699 657548.1 693
  65.0385 261448.9 275
  67.0542 661795.4 697
  79.054 72881.2 76
  95.0491 403767.8 425
//