ACCESSION: MSBNK-Eawag-EQ00322206
RECORD_TITLE: Cyphenothrin; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-001i-9300000000-0074bc1326fd8bbd0db0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.42
  55.0541 C4H7+ 1 55.0542 -1.48
  57.0699 C4H9+ 1 57.0699 -0.26
  59.0492 C3H7O+ 1 59.0491 1.23
  65.0385 C5H5+ 1 65.0386 -1.83
  67.0541 C5H7+ 1 67.0542 -1.84
  69.0333 C4H5O+ 1 69.0335 -2.82
  69.0698 C5H9+ 1 69.0699 -0.62
  77.0384 C6H5+ 1 77.0386 -2.73
  79.0541 C6H7+ 1 79.0542 -1.74
  81.0697 C6H9+ 1 81.0699 -1.62
  91.054 C7H7+ 1 91.0542 -2.1
  93.0696 C7H9+ 1 93.0699 -2.86
  95.0489 C6H7O+ 1 95.0491 -2.48
  95.0854 C7H11+ 1 95.0855 -1.28
  105.0698 C8H9+ 1 105.0699 -0.75
  107.0852 C8H11+ 1 107.0855 -3.33
  123.1168 C9H15+ 1 123.1168 -0.18
  152.0617 C12H8+ 1 152.0621 -2.03
  153.0699 C12H9+ 1 153.0699 0.12
  181.0642 C13H9O+ 1 181.0648 -3.33
  206.0596 C14H8NO+ 1 206.06 -2.21
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0385 212562.6 77
  55.0541 492825.1 178
  57.0699 141366.6 51
  59.0492 94530.3 34
  65.0385 169819 61
  67.0541 761961.8 276
  69.0333 272948.6 99
  69.0698 237331.7 86
  77.0384 185151.6 67
  79.0541 1146669.1 416
  81.0697 2751781.5 999
  91.054 447745.8 162
  93.0696 291607.8 105
  95.0489 205908.2 74
  95.0854 387102.9 140
  105.0698 237271.2 86
  107.0852 262839.3 95
  123.1168 154195.6 55
  152.0617 885384.4 321
  153.0699 272515.3 98
  181.0642 1101504.4 399
  206.0596 133881.2 48
//
