ACCESSION: MSBNK-Eawag-EQ01134202
RECORD_TITLE: Cyanophos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0006-0590000000-4fa4d2f40935c6c1eefa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0049 C2H6O3P+ 1 109.0049 0.18
  124.982 C2H6O2PS+ 1 124.9821 -0.32
  134.006 C7H4NS+ 1 134.0059 0.56
  142.9927 C2H8O3PS+ 1 142.9926 0.67
  150.037 C8H8NS+ 1 150.0372 -1.1
  157.0081 C3H10O3PS+ 2 157.0083 -0.94
  179.9672 C7H3NOPS+ 1 179.9667 2.36
  211.9931 C8H7NO2PS+ 1 211.993 0.66
  230.0035 C8H9NO3PS+ 1 230.0035 0.05
  244.0192 C9H11NO3PS+ 1 244.0192 0.28
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  109.0049 992244.8 235
  124.982 1702759.5 403
  134.006 170349.5 40
  142.9927 522358.7 123
  150.037 186920.6 44
  157.0081 101999.9 24
  179.9672 61698.5 14
  211.9931 905473.9 214
  230.0035 1409767.2 334
  244.0192 4212872.5 999
//