ACCESSION: MSBNK-Eawag-EQ00322201
RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 15%; 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 3222
CH$NAME: Cyphenothrin
CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H25NO3
CH$EXACT_MASS: 375.1834437
CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
CH$IUPAC: InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3
CH$LINK: CAS 64312-65-8
CH$LINK: CHEBI 31450
CH$LINK: KEGG D01511
CH$LINK: PUBCHEM CID:38283
CH$LINK: INCHIKEY FJDPATXIBIBRIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35087
AC$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 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405
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 15.687 min
MS$FOCUSED_ION: BASE_PEAK 398.172
MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907
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$SPLASH: splash10-0udi-0921000000-f16fe6bebebd74813392
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.1007 C9H13+ 1 121.1012 -3.88
  123.1166 C9H15+ 1 123.1168 -2.23
  151.1114 C10H15O+ 1 151.1117 -2.41
  181.0649 C13H9O+ 1 181.0648 0.54
  208.0753 C14H10NO+ 1 208.0757 -2.05
  226.0856 C14H12NO2+ 1 226.0863 -2.98
  248.1066 C17H14NO+ 1 248.107 -1.73
  330.1846 C23H24NO+ 1 330.1852 -1.8
  376.1903 C24H26NO3+ 1 376.1907 -1.06
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.1007 166020.6 14
  123.1166 1907006.9 165
  151.1114 11522359 999
  181.0649 248990.5 21
  208.0753 2506893.8 217
  226.0856 435763.9 37
  248.1066 199895.8 17
  330.1846 720967.9 62
  376.1903 1290697 111
//
