ACCESSION: MSBNK-Eawag-EQ00322204
RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-001i-8900000000-ebd64344b9f8b024bb61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.95
  57.0698 C4H9+ 1 57.0699 -1.13
  59.0491 C3H7O+ 1 59.0491 -0.13
  67.054 C5H7+ 1 67.0542 -3.43
  69.0333 C4H5O+ 1 69.0335 -2.05
  69.0699 C5H9+ 1 69.0699 0.38
  79.0541 C6H7+ 1 79.0542 -2.12
  81.0697 C6H9+ 1 81.0699 -1.81
  91.0545 C7H7+ 1 91.0542 2.76
  93.07 C7H9+ 1 93.0699 1.32
  95.0491 C6H7O+ 1 95.0491 -0.15
  95.0854 C7H11+ 1 95.0855 -1.2
  105.0698 C8H9+ 1 105.0699 -1.18
  107.0853 C8H11+ 1 107.0855 -2.41
  109.0646 C7H9O+ 1 109.0648 -1.4
  109.1008 C8H13+ 1 109.1012 -3.15
  121.1007 C9H13+ 1 121.1012 -3.62
  123.1166 C9H15+ 1 123.1168 -1.86
  133.0519 C8H7NO+ 1 133.0522 -2.28
  133.1011 C10H13+ 1 133.1012 -0.53
  151.1117 C10H15O+ 1 151.1117 -0.49
  153.0695 C12H9+ 1 153.0699 -2.68
  180.0805 C13H10N+ 1 180.0808 -1.29
  181.0643 C13H9O+ 1 181.0648 -2.83
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0543 194013.8 54
  57.0698 315739.4 88
  59.0491 135770 38
  67.054 537132.9 150
  69.0333 197685.7 55
  69.0699 181879.5 51
  79.0541 259441.1 72
  81.0697 3561019.2 999
  91.0545 62428.6 17
  93.07 185721.6 52
  95.0491 142920.3 40
  95.0854 614161.1 172
  105.0698 207970.2 58
  107.0853 483827.3 135
  109.0646 340401.9 95
  109.1008 188962.7 53
  121.1007 185282.9 51
  123.1166 2247664.2 630
  133.0519 168093.3 47
  133.1011 85763.3 24
  151.1117 194355.8 54
  153.0695 299243.3 83
  180.0805 480791.5 134
  181.0643 1987729 557
//
