ACCESSION: MSBNK-Eawag-EQ01134102
RECORD_TITLE: Cyanofenphos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-056r-0790000000-5b6f5e1bfd29a68390e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 2 79.0542 0.7
  120.0444 C7H6NO+ 1 120.0444 0.07
  136.0215 C7H6NS+ 1 136.0215 -0.55
  141.0103 C6H6O2P+ 1 141.01 2.31
  156.9872 C6H6OPS+ 1 156.9871 0.3
  185.0184 C8H10OPS+ 1 185.0184 -0.44
  189.0142 C7H10O2PS+ 1 189.0134 4.43
  197.9776 C7H5NO2PS+ 2 197.9773 1.24
  242.0375 C13H9NO2P+ 1 242.0365 3.87
  258.0137 C13H9NOPS+ 1 258.0137 0.07
  276.0244 C13H11NO2PS+ 1 276.0243 0.53
  304.056 C15H15NO2PS+ 1 304.0556 1.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.0543 67211 14
  120.0444 916788.5 194
  136.0215 381705.6 81
  141.0103 121212.4 25
  156.9872 3107764.5 660
  185.0184 256159.5 54
  189.0142 161345.1 34
  197.9776 95303.4 20
  242.0375 234357.7 49
  258.0137 965186.6 205
  276.0244 4699287.5 999
  304.056 251568.6 53
//