ACCESSION: MSBNK-Eawag-EQ01134104
RECORD_TITLE: Cyanofenphos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-15eeeb47280adc060b50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 -0.51
  65.0387 C5H5+ 2 65.0386 2.32
  77.0386 C2H8NP+ 2 77.0389 -4.16
  78.0465 C6H6+ 2 78.0464 0.93
  79.0542 C6H7+ 2 79.0542 0.12
  91.0541 C7H7+ 2 91.0542 -1.49
  92.0494 C6H6N+ 1 92.0495 -0.39
  95.049 C6H7O+ 1 95.0491 -1.76
  102.0339 C7H4N+ 1 102.0338 0.78
  110.0185 C6H6S+ 2 110.0185 -0.03
  119.0365 C7H5NO+ 1 119.0366 -0.14
  120.0444 C7H6NO+ 1 120.0444 -0.18
  134.0058 C7H4NS+ 1 134.0059 -1.03
  136.0215 C7H6NS+ 1 136.0215 0.01
  138.9765 C6H4PS+ 1 138.9766 -0.36
  139.9841 C6H5PS+ 1 139.9844 -1.97
  141.0098 C6H6O2P+ 1 141.01 -1.26
  156.9871 C6H6OPS+ 1 156.9871 -0.29
  179.9667 C7H3NOPS+ 2 179.9667 -0.27
  189.0131 C7H10O2PS+ 1 189.0134 -1.46
  197.9776 C7H5NO2PS+ 2 197.9773 1.24
  198.0469 C12H9NP+ 1 198.0467 1.07
  211.045 C13H9NS+ 1 211.045 0.03
  224.0267 C13H7NOP+ 1 224.026 3.1
  242.0363 C13H9NO2P+ 1 242.0365 -1.11
  258.0134 C13H9NOPS+ 1 258.0137 -1.11
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  62.9453 901073.8 168
  65.0387 22170.8 4
  77.0386 226748.8 42
  78.0465 73560.7 13
  79.0542 118904.4 22
  91.0541 41977.1 7
  92.0494 579864.6 108
  95.049 134127.9 25
  102.0339 66031.4 12
  110.0185 406705.4 76
  119.0365 50924.8 9
  120.0444 1530117.2 286
  134.0058 269733.7 50
  136.0215 299571.2 56
  138.9765 517368.1 96
  139.9841 135533.5 25
  141.0098 242613.3 45
  156.9871 5333339.5 999
  179.9667 520622 97
  189.0131 289920 54
  197.9776 145451.5 27
  198.0469 36501.3 6
  211.045 51460.5 9
  224.0267 77291.2 14
  242.0363 296127.4 55
  258.0134 226839.3 42
//