ACCESSION: MSBNK-Eawag-EQ01138803
RECORD_TITLE: Phorate; 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 11388

CH$NAME: Phorate
CH$NAME: diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₇O₂PS₃
CH$EXACT_MASS: 260.0128
CH$SMILES: CCOP(=S)(OCC)SCSCC
CH$IUPAC: InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
CH$LINK: CAS 298-02-2
CH$LINK: CHEBI 38764
CH$LINK: KEGG C18690
CH$LINK: PUBCHEM CID:4790
CH$LINK: INCHIKEY BULVZWIRKLYCBC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4626

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-287
AC$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 11.631 min

MS$FOCUSED_ION: BASE_PEAK 374.0931
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0201
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$SPLASH: splash10-004i-9000000000-2f9461bfe0f0cb6f75ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0263 C3H7S+ 1 75.0263 -0.42
  96.9508 H2O2PS+ 1 96.9508 0.86
  142.9386 CH4O2PS2+ 1 142.9385 0.51
  153.0138 C4H10O2PS+ 1 153.0134 2.67
  170.9698 C3H8O2PS2+ 1 170.9698 0.1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  75.0263 7952197.5 999
  96.9508 134336.1 16
  142.9386 358560 45
  153.0138 18275.1 2
  170.9698 25401.1 3
//