ACCESSION: MSBNK-Eawag-EQ01134105
RECORD_TITLE: Cyanofenphos; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11341

CH$NAME: Cyanofenphos
CH$NAME: 4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄NO₂PS
CH$EXACT_MASS: 303.0483
CH$SMILES: CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N
CH$IUPAC: InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3
CH$LINK: CAS 62421-62-9
CH$LINK: CHEBI 82112
CH$LINK: KEGG C18973
CH$LINK: PUBCHEM CID:25669
CH$LINK: INCHIKEY LRNJHZNPJSPMGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23911

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-331
AC$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 10.835 min

MS$FOCUSED_ION: BASE_PEAK 363.0217
MS$FOCUSED_ION: PRECURSOR_M/Z 304.0556
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 3.11.0.1

PK$SPLASH: splash10-08fr-5900000000-f984afbb55f6c6c14b0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.63
  53.0385 C4H5+ 1 53.0386 -1
  62.9453 PS+ 1 62.9453 -0.39
  65.0385 C5H5+ 1 65.0386 -1.32
  75.0229 C6H3+ 2 75.0229 0.29
  77.0386 C2H8NP+ 2 77.0389 -4.26
  78.0464 C6H6+ 2 78.0464 -0.44
  79.0543 C6H7+ 2 79.0542 0.31
  91.0543 C7H7+ 2 91.0542 0.77
  92.0495 C6H6N+ 1 92.0495 -0.22
  95.0492 C6H7O+ 2 95.0491 0.72
  102.0337 C7H4N+ 1 102.0338 -0.86
  109.0107 C2H8NPS+ 2 109.011 -2.28
  110.0185 C6H6S+ 2 110.0185 0.18
  119.0367 C7H5NO+ 1 119.0366 1.15
  120.0444 C7H6NO+ 1 120.0444 -0.31
  134.0059 C7H4NS+ 1 134.0059 0.22
  136.0216 C7H6NS+ 1 136.0215 0.35
  138.9766 C6H4PS+ 1 138.9766 0.3
  139.9843 C6H5PS+ 1 139.9844 -0.66
  141.0096 C6H6O2P+ 1 141.01 -2.78
  156.9871 C6H6OPS+ 1 156.9871 0.01
  179.9669 C7H3NOPS+ 2 179.9667 0.92
  189.0135 C7H10O2PS+ 1 189.0134 0.96
  197.9776 C7H5NO2PS+ 2 197.9773 1.39
  198.0475 C12H9NP+ 1 198.0467 3.77
  224.0255 C13H7NOP+ 1 224.026 -2.21
  242.0366 C13H9NO2P+ 1 242.0365 0.15
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0228 28825.5 10
  53.0385 114898.2 40
  62.9453 1720277.1 602
  65.0385 177703.6 62
  75.0229 46815.6 16
  77.0386 642337.4 224
  78.0464 361278.9 126
  79.0543 160944 56
  91.0543 62061.3 21
  92.0495 936421.8 327
  95.0492 360579.2 126
  102.0337 276036.5 96
  109.0107 33477.7 11
  110.0185 1193305.5 417
  119.0367 45466.1 15
  120.0444 1010747.5 353
  134.0059 377280.6 132
  136.0216 210192 73
  138.9766 601758.7 210
  139.9843 219578.4 76
  141.0096 116216.6 40
  156.9871 2854336.8 999
  179.9669 391306.7 136
  189.0135 127801.4 44
  197.9776 33841 11
  198.0475 29136.5 10
  224.0255 53194.8 18
  242.0366 75380.5 26
//