ACCESSION: MSBNK-Eawag-EQ01134106
RECORD_TITLE: Cyanofenphos; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03fr-9700000000-66d0e378f37158f769e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.16
  53.0386 C4H5+ 2 53.0386 1.16
  62.9452 PS+ 1 62.9453 -0.63
  65.0385 C5H5+ 1 65.0386 -0.62
  75.0228 C6H3+ 1 75.0229 -1.44
  77.0385 C2H8NP+ 2 77.0389 -4.46
  78.0464 C6H6+ 2 78.0464 -0.15
  79.0542 C6H7+ 2 79.0542 -0.46
  91.0541 C7H7+ 1 91.0542 -1.66
  92.0494 C6H6N+ 1 92.0495 -0.8
  94.0412 C6H6O+ 2 94.0413 -1.4
  95.0491 C6H7O+ 2 95.0491 -0.64
  102.0339 C7H4N+ 1 102.0338 0.26
  107.0044 C6H4P+ 1 107.0045 -1.01
  109.0109 C2H8NPS+ 2 109.011 -0.53
  110.0185 C6H6S+ 2 110.0185 -0.17
  119.0366 C7H5NO+ 1 119.0366 0.38
  120.0443 C7H6NO+ 1 120.0444 -0.75
  134.0058 C7H4NS+ 1 134.0059 -0.58
  136.0219 C7H6NS+ 1 136.0215 2.37
  138.9766 C6H4PS+ 1 138.9766 0.08
  139.9846 C6H5PS+ 1 139.9844 1.52
  141.0101 C6H6O2P+ 1 141.01 1.01
  156.9871 C6H6OPS+ 1 156.9871 -0.09
  179.9667 C7H3NOPS+ 2 179.9667 -0.18
  189.0141 C7H10O2PS+ 1 189.0134 4.03
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0228 94501.1 77
  53.0386 109427.8 89
  62.9452 1216863 999
  65.0385 263697.1 216
  75.0228 90526.2 74
  77.0385 704046.4 577
  78.0464 473681.6 388
  79.0542 80626 66
  91.0541 33902.3 27
  92.0494 521167.7 427
  94.0412 34108.5 28
  95.0491 351371.7 288
  102.0339 319526.4 262
  107.0044 34505.2 28
  109.0109 45605.6 37
  110.0185 1065537.8 874
  119.0366 37117.4 30
  120.0443 412006.6 338
  134.0058 184775 151
  136.0219 60786.8 49
  138.9766 363014.6 298
  139.9846 73157.2 60
  141.0101 38062.3 31
  156.9871 658948 540
  179.9667 153041.1 125
  189.0141 22419.7 18
//