ACCESSION: MSBNK-Eawag-EQ01134206
RECORD_TITLE: Cyanophos; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0059-7900000000-3df624005bbea6195564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 2 51.0229 1.28
  62.0184 C2H6S+ 1 62.0185 -0.59
  62.9454 PS+ 1 62.9453 2.4
  76.0181 C5H2N+ 1 76.0182 -0.54
  78.9944 CH4O2P+ 1 78.9943 0.33
  90.034 C6H4N+ 1 90.0338 1.88
  91.0416 C6H5N+ 1 91.0417 -0.45
  93.0099 C2H6O2P+ 1 93.01 -1.51
  97.0051 CH6O3P+ 1 97.0049 1.94
  102.0338 C7H4N+ 1 102.0338 -0.19
  106.9952 C2H6NPS+ 2 106.9953 -0.69
  109.0049 C2H6O3P+ 1 109.0049 0.18
  119.0368 C7H5NO+ 1 119.0366 2.04
  124.982 C2H6O2PS+ 1 124.9821 -0.44
  132.9981 C7H3NS+ 1 132.9981 -0.02
  134.0059 C7H4NS+ 1 134.0059 -0.01
  135.0134 C7H5NS+ 1 135.0137 -2.04
  142.9929 C2H8O3PS+ 1 142.9926 1.74
  179.9672 C7H3NOPS+ 1 179.9667 2.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.023 51274.3 36
  62.0184 137668.6 96
  62.9454 30048.9 21
  76.0181 29701.3 20
  78.9944 1421463.1 999
  90.034 195798.5 137
  91.0416 119532.9 84
  93.0099 38130.8 26
  97.0051 26025.5 18
  102.0338 250832 176
  106.9952 81689.8 57
  109.0049 146825.6 103
  119.0368 36134.3 25
  124.982 458088.7 321
  132.9981 34624.2 24
  134.0059 855946.4 601
  135.0134 117541.9 82
  142.9929 186483.6 131
  179.9672 175205.3 123
//