ACCESSION: MSBNK-Eawag-EQ01134204
RECORD_TITLE: Cyanophos; 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 11342

CH$NAME: Cyanophos
CH$NAME: 4-dimethoxyphosphinothioyloxybenzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀NO₃PS
CH$EXACT_MASS: 243.0119
CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)C#N
CH$IUPAC: InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
CH$LINK: CAS 2636-26-2
CH$LINK: CHEBI 38621
CH$LINK: KEGG C18397
CH$LINK: PUBCHEM CID:17522
CH$LINK: INCHIKEY SCKHCCSZFPSHGR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16569

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$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 6.931 min

MS$FOCUSED_ION: BASE_PEAK 244.0192
MS$FOCUSED_ION: PRECURSOR_M/Z 244.0192
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$SPLASH: splash10-00gi-1900000000-92e8943db2d656b5146c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 0.39
  78.9943 CH4O2P+ 1 78.9943 -0.16
  102.0339 C7H4N+ 1 102.0338 0.33
  109.005 C2H6O3P+ 1 109.0049 0.46
  120.0448 C7H6NO+ 1 120.0444 3.5
  124.9821 C2H6O2PS+ 1 124.9821 -0.07
  134.0059 C7H4NS+ 1 134.0059 -0.12
  134.0602 C8H8NO+ 1 134.06 1.31
  135.0136 C7H5NS+ 1 135.0137 -0.91
  136.0218 C7H6NS+ 1 136.0215 1.7
  142.9927 C2H8O3PS+ 1 142.9926 0.25
  150.0372 C8H8NS+ 1 150.0372 -0.28
  157.0081 C3H10O3PS+ 2 157.0083 -0.84
  179.9668 C7H3NOPS+ 1 179.9667 0.15
  197.9776 C7H5NO2PS+ 1 197.9773 1.24
  211.9931 C8H7NO2PS+ 1 211.993 0.52
  230.0036 C8H9NO3PS+ 1 230.0035 0.25
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  62.0185 126831 47
  78.9943 1359587 511
  102.0339 65367.8 24
  109.005 752035.8 282
  120.0448 56087.6 21
  124.9821 2654970.5 999
  134.0059 1799223.9 677
  134.0602 105291.6 39
  135.0136 183634 69
  136.0218 39487.1 14
  142.9927 969350.8 364
  150.0372 124148.3 46
  157.0081 123372.4 46
  179.9668 764705.2 287
  197.9776 50207.2 18
  211.9931 222453.7 83
  230.0036 194875.5 73
//