ACCESSION: MSBNK-Eawag-EQ01134101
RECORD_TITLE: Cyanofenphos; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0udi-0049000000-fc06e8ac3a4ee99633f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0449 C7H6NO+ 1 120.0444 4.2
  156.9874 C6H6OPS+ 1 156.9871 1.76
  185.0184 C8H10OPS+ 1 185.0184 -0.03
  258.0137 C13H9NOPS+ 1 258.0137 -0.17
  276.0243 C13H11NO2PS+ 1 276.0243 -0.02
  304.0556 C15H15NO2PS+ 1 304.0556 -0.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  120.0449 38035.4 4
  156.9874 124849.5 13
  185.0184 284761.6 31
  258.0137 316711.1 34
  276.0243 4051408.8 446
  304.0556 9055662 999
//