ACCESSION: MSBNK-Eawag-EQ01134205
RECORD_TITLE: Cyanophos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00c0-4900000000-027c673415f451f62860
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 -0.35
  75.023 C6H3+ 2 75.0229 0.8
  78.9944 CH4O2P+ 1 78.9943 0.13
  90.0339 C6H4N+ 1 90.0338 1.11
  91.0418 C6H5N+ 1 91.0417 1.81
  97.005 CH6O3P+ 1 97.0049 1.47
  102.0341 C7H4N+ 2 102.0338 2.28
  109.0049 C2H6O3P+ 1 109.0049 0.32
  119.0369 C7H5NO+ 1 119.0366 2.62
  120.0445 C7H6NO+ 1 120.0444 0.83
  124.9821 C2H6O2PS+ 1 124.9821 0.35
  134.0059 C7H4NS+ 1 134.0059 0.22
  135.0138 C7H5NS+ 1 135.0137 0.79
  136.0214 C7H6NS+ 1 136.0215 -0.77
  142.9927 C2H8O3PS+ 1 142.9926 0.67
  157.0086 C3H10O3PS+ 1 157.0083 1.88
  179.9668 C7H3NOPS+ 1 179.9667 0.41
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  62.0185 206806.5 92
  75.023 53924.1 24
  78.9944 2222895.2 999
  90.0339 70774.3 31
  91.0418 84672.7 38
  97.005 54322.7 24
  102.0341 172328.4 77
  109.0049 484985.8 217
  119.0369 75192.5 33
  120.0445 48989.6 22
  124.9821 1622647.1 729
  134.0059 1797914.4 808
  135.0138 349367 157
  136.0214 34433.7 15
  142.9927 662869.6 297
  157.0086 62248.5 27
  179.9668 531565.8 238
//