ACCESSION: MSBNK-Eawag-EQ00322203
RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-00e9-2900000000-a321f949f3e2bb7c290c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.6
  59.049 C3H7O+ 1 59.0491 -2.26
  67.0541 C5H7+ 1 67.0542 -1.72
  69.0334 C4H5O+ 1 69.0335 -1.82
  69.0698 C5H9+ 1 69.0699 -0.95
  81.0697 C6H9+ 1 81.0699 -1.81
  93.0698 C7H9+ 1 93.0699 -1.31
  95.0491 C6H7O+ 1 95.0491 -0.15
  95.0854 C7H11+ 1 95.0855 -1.37
  105.0698 C8H9+ 1 105.0699 -0.82
  107.0853 C8H11+ 1 107.0855 -2.41
  109.0646 C7H9O+ 1 109.0648 -2.03
  109.101 C8H13+ 1 109.1012 -1.89
  121.1008 C9H13+ 1 121.1012 -2.81
  123.1166 C9H15+ 1 123.1168 -2.1
  151.1114 C10H15O+ 1 151.1117 -2.01
  180.0802 C13H10N+ 1 180.0808 -3.24
  181.0643 C13H9O+ 1 181.0648 -2.74
  198.0906 C13H12NO+ 1 198.0913 -3.89
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0698 308218.7 52
  59.049 130475.8 22
  67.0541 387078.5 66
  69.0334 124157 21
  69.0698 154473.9 26
  81.0697 2243787.8 383
  93.0698 137919.9 23
  95.0491 132153.9 22
  95.0854 363315.1 62
  105.0698 63267.8 10
  107.0853 460199.8 78
  109.0646 478773.1 81
  109.101 372916.7 63
  121.1008 308005.3 52
  123.1166 5839505.5 999
  151.1114 1615364.5 276
  180.0802 572234.5 97
  181.0643 2483703.8 424
  198.0906 96550.4 16
//
