ACCESSION: MSBNK-Eawag-EQ01134107
RECORD_TITLE: Cyanofenphos; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-01t9-9200000000-626b22c11aa79e4ca530
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 2 50.0151 2
  51.0229 C4H3+ 1 51.0229 -0.29
  52.0182 C3H2N+ 1 52.0182 1.09
  53.0386 C4H5+ 1 53.0386 0.8
  62.9453 PS+ 1 62.9453 -0.33
  65.0385 C5H5+ 1 65.0386 -0.5
  66.0464 C5H6+ 2 66.0464 -0.08
  75.0228 C6H3+ 1 75.0229 -1.54
  76.0182 C5H2N+ 1 76.0182 0.17
  77.0386 C2H8NP+ 2 77.0389 -4.16
  78.0464 C6H6+ 2 78.0464 0.05
  79.0541 C6H7+ 2 79.0542 -1.04
  90.0335 C6H4N+ 1 90.0338 -3.63
  91.0541 C7H7+ 2 91.0542 -1.15
  92.0495 C6H6N+ 1 92.0495 -0.14
  94.0415 C6H6O+ 2 94.0413 1.77
  95.0491 C6H7O+ 2 95.0491 -0.48
  102.0338 C7H4N+ 1 102.0338 -0.42
  107.0046 C6H4P+ 1 107.0045 1.06
  109.0105 C2H8NPS+ 2 109.011 -4.1
  110.0185 C6H6S+ 2 110.0185 0.11
  120.0443 C7H6NO+ 1 120.0444 -0.63
  132.9984 C7H3NS+ 1 132.9981 2.27
  134.0058 C7H4NS+ 1 134.0059 -0.69
  138.9769 C6H4PS+ 1 138.9766 2.17
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.0152 56580.9 52
  51.0229 532523.8 492
  52.0182 27806.5 25
  53.0386 182145.8 168
  62.9453 899456.7 832
  65.0385 605247.1 560
  66.0464 154555.6 143
  75.0228 391326.2 362
  76.0182 108883.4 100
  77.0386 1079504 999
  78.0464 669472.5 619
  79.0541 28527.8 26
  90.0335 84162 77
  91.0541 38725.8 35
  92.0495 176020.6 162
  94.0415 30560.5 28
  95.0491 467902.7 433
  102.0338 335675.9 310
  107.0046 34057 31
  109.0105 31876.7 29
  110.0185 854595.1 790
  120.0443 104485.4 96
  132.9984 37495.3 34
  134.0058 57750.5 53
  138.9769 136967.5 126
//