ACCESSION: MSBNK-Eawag-EQ01134208
RECORD_TITLE: Cyanophos; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-004l-9000000000-ca9a0ec9075417db65cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.98
  51.0229 C4H3+ 1 51.0229 0.46
  52.0182 C3H2N+ 1 52.0182 0.87
  62.9453 PS+ 1 62.9453 0.7
  62.9995 CH4OP+ 1 62.9994 1.4
  63.023 C5H3+ 2 63.0229 0.37
  64.0182 C4H2N+ 1 64.0182 0.3
  64.0307 C5H4+ 1 64.0308 -1.29
  68.9793 C3HS+ 1 68.9793 -0.61
  74.0151 C6H2+ 2 74.0151 -0.67
  75.023 C6H3+ 2 75.0229 0.7
  76.0182 C5H2N+ 1 76.0182 -0.03
  78.9944 CH4O2P+ 1 78.9943 0.62
  81.9872 C4H2S+ 2 81.9872 0.45
  90.0338 C6H4N+ 1 90.0338 -0.5
  91.0417 C6H5N+ 1 91.0417 0.55
  92.9794 CH4NPS+ 2 92.9797 -2.58
  102.0338 C7H4N+ 1 102.0338 0.11
  106.9952 C2H6NPS+ 2 106.9953 -1.12
  108.003 C2H7NPS+ 2 108.0031 -1.28
  132.9981 C7H3NS+ 1 132.9981 0.44
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0151 32777.9 60
  51.0229 323303 594
  52.0182 65634.8 120
  62.9453 87154.6 160
  62.9995 93267.8 171
  63.023 418759.1 769
  64.0182 106336.6 195
  64.0307 49996.4 91
  68.9793 132278.9 243
  74.0151 95153.2 174
  75.023 543383 999
  76.0182 241326.1 443
  78.9944 429107.7 788
  81.9872 94575.8 173
  90.0338 387273.3 711
  91.0417 283410.5 521
  92.9794 42962.5 78
  102.0338 115747.1 212
  106.9952 62502.9 114
  108.003 79108.3 145
  132.9981 64088.4 117
//