ACCESSION: MSBNK-Eawag-EQ01134103
RECORD_TITLE: Cyanofenphos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-0910000000-c0ae866918a77de3e8ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9452 PS+ 1 62.9453 -1.11
  79.0542 C6H7+ 2 79.0542 -0.36
  92.0494 C6H6N+ 1 92.0495 -0.31
  120.0444 C7H6NO+ 1 120.0444 0.07
  134.0059 C7H4NS+ 1 134.0059 -0.24
  136.0216 C7H6NS+ 1 136.0215 0.24
  138.9767 C6H4PS+ 1 138.9766 0.85
  141.0099 C6H6O2P+ 1 141.01 -0.51
  156.9871 C6H6OPS+ 1 156.9871 -0.19
  179.9671 C7H3NOPS+ 2 179.9667 1.77
  189.0135 C7H10O2PS+ 1 189.0134 0.56
  197.9777 C7H5NO2PS+ 2 197.9773 2.16
  242.0367 C13H9NO2P+ 1 242.0365 0.47
  258.0138 C13H9NOPS+ 1 258.0137 0.3
  276.0243 C13H11NO2PS+ 1 276.0243 0.2
  290.0399 C14H13NO2PS+ 1 290.0399 -0.17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  62.9452 168108.4 29
  79.0542 125375.4 21
  92.0494 127504.8 22
  120.0444 1598871.9 275
  134.0059 60423.1 10
  136.0216 409166.7 70
  138.9767 155537.4 26
  141.0099 248958.2 42
  156.9871 5788794 999
  179.9671 204546.6 35
  189.0135 296097.5 51
  197.9777 127589.8 22
  242.0367 385364.2 66
  258.0138 891247 153
  276.0243 356370 61
  290.0399 66221.7 11
//