ACCESSION: MSBNK-Eawag-EQ00322207
RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 120%; 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: Q Exactive Plus
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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400
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 15.988 min
MS$FOCUSED_ION: BASE_PEAK 376.1907
MS$FOCUSED_ION: PRECURSOR_M/Z 376.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 107971715.93
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: splash10-0ufr-9500000000-c05ebd23d1174e76aefe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.87
  51.0229 C4H3+ 1 51.0229 -0.53
  53.0021 C3HO+ 1 53.0022 -1.11
  53.0385 C4H5+ 1 53.0386 -0.54
  55.0542 C4H7+ 1 55.0542 -0.58
  59.0491 C3H7O+ 1 59.0491 -1.14
  65.0385 C5H5+ 1 65.0386 -1.07
  66.0464 C5H6+ 1 66.0464 0.65
  67.0542 C5H7+ 1 67.0542 -0.65
  69.0335 C4H5O+ 1 69.0335 0.41
  69.0697 C5H9+ 1 69.0699 -2.25
  75.0229 C6H3+ 1 75.0229 -0.38
  77.0384 C6H5+ 1 77.0386 -2.18
  78.0463 C6H6+ 1 78.0464 -0.98
  79.0541 C6H7+ 1 79.0542 -1.05
  81.0699 C6H9+ 1 81.0699 -0.28
  89.0384 C7H5+ 1 89.0386 -1.56
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0699 C7H9+ 1 93.0699 -0.04
  95.0491 C6H7O+ 1 95.0491 -0.9
  95.0853 C7H11+ 1 95.0855 -2.03
  102.0464 C8H6+ 1 102.0464 0.21
  103.0541 C8H7+ 1 103.0542 -1.15
  104.0493 C7H6N+ 1 104.0495 -1.57
  105.0697 C8H9+ 1 105.0699 -1.31
  107.0491 C7H7O+ 1 107.0491 -0.46
  107.0852 C8H11+ 1 107.0855 -3.11
  109.0648 C7H9O+ 1 109.0648 0
  113.0384 C9H5+ 1 113.0386 -1.53
  115.0541 C9H7+ 1 115.0542 -1.01
  126.0463 C10H6+ 1 126.0464 -0.59
  127.0539 C10H7+ 1 127.0542 -2.67
  128.0621 C10H8+ 1 128.0621 -0.01
  139.0542 C11H7+ 1 139.0542 -0.15
  140.0497 C10H6N+ 1 140.0495 1.64
  141.0697 C11H9+ 1 141.0699 -0.97
  145.0648 C10H9O+ 1 145.0648 -0.16
  150.0464 C12H6+ 1 150.0464 0.08
  151.054 C12H7+ 1 151.0542 -1.21
  152.0619 C12H8+ 1 152.0621 -0.68
  153.0696 C12H9+ 1 153.0699 -1.85
  154.065 C11H8N+ 1 154.0651 -0.9
  155.0491 C11H7O+ 1 155.0491 -0.55
  164.0489 C12H6N+ 1 164.0495 -3.37
  165.0696 C13H9+ 1 165.0699 -1.51
  169.0646 C12H9O+ 1 169.0648 -1.35
  177.0565 C13H7N+ 1 177.0573 -4.75
  178.0778 C14H10+ 1 178.0777 0.42
  181.065 C13H9O+ 1 181.0648 1.1
  206.0598 C14H8NO+ 1 206.06 -1.21
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  50.015 144489.2 46
  51.0229 555030.2 179
  53.0021 124266.6 40
  53.0385 1095859.2 355
  55.0542 720132.1 233
  59.0491 71159.3 23
  65.0385 883711.2 286
  66.0464 162796.9 52
  67.0542 862209.3 279
  69.0335 169914.4 55
  69.0697 119571.3 38
  75.0229 94712 30
  77.0384 258687.8 83
  78.0463 136141.9 44
  79.0541 2276362.2 737
  81.0699 1315091.2 426
  89.0384 106857.1 34
  91.0542 1206511 390
  93.0699 598467.1 193
  95.0491 1496820.4 484
  95.0853 100712 32
  102.0464 45249.9 14
  103.0541 178464.9 57
  104.0493 143159.6 46
  105.0697 154166.6 49
  107.0491 48333 15
  107.0852 59127.3 19
  109.0648 92565.1 29
  113.0384 85306.2 27
  115.0541 435450.6 141
  126.0463 191821.6 62
  127.0539 333010.4 107
  128.0621 256292.1 83
  139.0542 464845.9 150
  140.0497 208422.7 67
  141.0697 93198 30
  145.0648 294626 95
  150.0464 248937.1 80
  151.054 75312.7 24
  152.0619 3083593.8 999
  153.0696 137122.1 44
  154.065 86658.9 28
  155.0491 70007.4 22
  164.0489 109775.1 35
  165.0696 196374.6 63
  169.0646 598259.4 193
  177.0565 55418 17
  178.0778 67257.4 21
  181.065 237000.3 76
  206.0598 254965.5 82
//
