ACCESSION: MSBNK-Eawag-EQ00322205
RECORD_TITLE: Cyphenothrin; 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 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 75 % (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$SPLASH: splash10-001i-9500000000-10f9aa7bce46c29987ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.27
  55.0542 C4H7+ 1 55.0542 -1.06
  57.07 C4H9+ 1 57.0699 1.41
  65.0385 C5H5+ 1 65.0386 -0.77
  67.0542 C5H7+ 1 67.0542 -1.04
  69.0332 C4H5O+ 1 69.0335 -3.7
  69.0697 C5H9+ 1 69.0699 -3.27
  77.0385 C6H5+ 1 77.0386 -0.46
  79.0541 C6H7+ 1 79.0542 -1.45
  81.0697 C6H9+ 1 81.0699 -1.62
  91.0541 C7H7+ 1 91.0542 -1.51
  93.0699 C7H9+ 1 93.0699 0.5
  95.0491 C6H7O+ 1 95.0491 -0.23
  95.0854 C7H11+ 1 95.0855 -1.28
  105.0695 C8H9+ 1 105.0699 -3.65
  107.0854 C8H11+ 1 107.0855 -1.62
  108.0933 C8H12+ 1 108.0934 -0.42
  109.0646 C7H9O+ 1 109.0648 -1.82
  109.1013 C8H13+ 1 109.1012 1.25
  121.1013 C9H13+ 1 121.1012 0.72
  123.1167 C9H15+ 1 123.1168 -1.24
  152.0617 C12H8+ 1 152.0621 -2.23
  153.0693 C12H9+ 1 153.0699 -3.57
  181.0643 C13H9O+ 1 181.0648 -2.49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0386 87038.2 20
  55.0542 408794.5 98
  57.07 308389.8 74
  65.0385 89925.9 21
  67.0542 808725.4 194
  69.0332 334850.9 80
  69.0697 313732.6 75
  77.0385 90973.5 21
  79.0541 709415.3 170
  81.0697 4154614.2 999
  91.0541 239949.5 57
  93.0699 237262 57
  95.0491 173366.2 41
  95.0854 615246.9 147
  105.0695 301871.5 72
  107.0854 440983.7 106
  108.0933 93103 22
  109.0646 275473.2 66
  109.1013 109600.3 26
  121.1013 115628.2 27
  123.1167 738034.6 177
  152.0617 420772.1 101
  153.0693 343241.1 82
  181.0643 1992004.1 478
//
