ACCESSION: MSBNK-Eawag-EQ00322202
RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-0uk9-0900000000-be0ac81918c824a0e41e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.29
  69.0698 C5H9+ 1 69.0699 -0.4
  81.0697 C6H9+ 1 81.0699 -2.47
  93.0695 C7H9+ 1 93.0699 -3.93
  107.0851 C8H11+ 1 107.0855 -3.9
  109.101 C8H13+ 1 109.1012 -1.82
  121.1009 C9H13+ 1 121.1012 -1.92
  122.1089 C9H14+ 1 122.109 -0.98
  123.1166 C9H15+ 1 123.1168 -1.86
  133.101 C10H13+ 1 133.1012 -1.56
  151.1114 C10H15O+ 1 151.1117 -2.01
  180.0803 C13H10N+ 1 180.0808 -2.73
  181.0645 C13H9O+ 1 181.0648 -1.48
  198.0911 C13H12NO+ 1 198.0913 -1.12
  208.0753 C14H10NO+ 1 208.0757 -1.68
  226.0857 C14H12NO2+ 1 226.0863 -2.64
  248.1068 C17H14NO+ 1 248.107 -0.75
  330.1851 C23H24NO+ 1 330.1852 -0.41
  376.1902 C24H26NO3+ 1 376.1907 -1.39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.0491 64411.4 10
  69.0698 87749.8 14
  81.0697 397963.8 63
  93.0695 77900.4 12
  107.0851 245697.4 39
  109.101 209514.4 33
  121.1009 247901.6 39
  122.1089 223480.7 35
  123.1166 5914206.5 950
  133.101 146132.3 23
  151.1114 6218159.5 999
  180.0803 366503.3 58
  181.0645 2094196.6 336
  198.0911 110480.5 17
  208.0753 943695.2 151
  226.0857 263154.3 42
  248.1068 133811 21
  330.1851 233146.8 37
  376.1902 381378.5 61
//
