ACCESSION: MSBNK-Eawag-EQ01134203
RECORD_TITLE: Cyanophos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-05gi-0930000000-f9ecca42456f09c3f022
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9943 CH4O2P+ 1 78.9943 -0.45
  109.0049 C2H6O3P+ 1 109.0049 0.32
  124.9821 C2H6O2PS+ 1 124.9821 0.17
  134.006 C7H4NS+ 1 134.0059 1.02
  134.06 C8H8NO+ 1 134.06 -0.39
  135.0137 C7H5NS+ 1 135.0137 0.11
  136.0217 C7H6NS+ 1 136.0215 0.8
  142.9926 C2H8O3PS+ 2 142.9926 0.14
  150.0372 C8H8NS+ 1 150.0372 -0.18
  157.0087 C3H10O3PS+ 1 157.0083 2.56
  179.9671 C7H3NOPS+ 1 179.9667 2.1
  197.9776 C7H5NO2PS+ 1 197.9773 1.47
  211.9932 C8H7NO2PS+ 1 211.993 0.95
  230.0037 C8H9NO3PS+ 1 230.0035 0.71
  244.0192 C9H11NO3PS+ 1 244.0192 0.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  78.9943 235963.4 115
  109.0049 1026328.6 500
  124.9821 2047831.9 999
  134.006 952140.6 464
  134.06 86377.4 42
  135.0137 45804.7 22
  136.0217 41516.2 20
  142.9926 708337.2 345
  150.0372 137932.2 67
  157.0087 87565.1 42
  179.9671 478304.1 233
  197.9776 46482.9 22
  211.9932 725710.6 354
  230.0037 992206.1 484
  244.0192 303463.2 148
//