ACCESSION: MSBNK-Eawag-EQ01134209
RECORD_TITLE: Cyanophos; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-01t9-9000000000-04d8954793615c422d3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 2 50.0151 2.61
  51.0229 C4H3+ 1 51.0229 -0.06
  52.0182 C3H2N+ 1 52.0182 1.09
  62.9454 PS+ 1 62.9453 1.74
  62.9996 CH4OP+ 1 62.9994 2.74
  63.0229 C5H3+ 1 63.0229 -0.11
  64.0181 C4H2N+ 1 64.0182 -0.53
  64.0309 C5H4+ 2 64.0308 1.93
  68.9793 C3HS+ 1 68.9793 -0.06
  74.0151 C6H2+ 2 74.0151 -0.05
  75.0229 C6H3+ 2 75.0229 -0.12
  76.0183 C5H2N+ 1 76.0182 1.47
  78.9944 CH4O2P+ 1 78.9943 0.33
  81.9872 C4H2S+ 2 81.9872 -0.1
  90.0338 C6H4N+ 1 90.0338 -0.58
  91.0417 C6H5N+ 1 91.0417 1.06
  106.9953 C2H6NPS+ 2 106.9953 -0.47
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0152 89557.3 155
  51.0229 350415.8 608
  52.0182 116021.5 201
  62.9454 89642.2 155
  62.9996 60997.5 105
  63.0229 575046.2 999
  64.0181 166335.7 288
  64.0309 92517.1 160
  68.9793 259667 451
  74.0151 328208.4 570
  75.0229 552072.9 959
  76.0183 312457.8 542
  78.9944 168222.9 292
  81.9872 162853.3 282
  90.0338 173922.5 302
  91.0417 193702.9 336
  106.9953 32306.9 56
//