ACCESSION: MSBNK-Eawag-EQ01136302
RECORD_TITLE: Famphur; 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 11363

CH$NAME: Famphur
CH$NAME: 4-dimethoxyphosphinothioyloxy-N,N-dimethylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₆NO₅PS₂
CH$EXACT_MASS: 325.0208
CH$SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC
CH$IUPAC: InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3
CH$LINK: CAS 52-85-7
CH$LINK: CHEBI 38677
CH$LINK: KEGG C18658
CH$LINK: PUBCHEM CID:5859
CH$LINK: INCHIKEY JISACBWYRJHSMG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5650

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354
AC$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 6.830 min

MS$FOCUSED_ION: BASE_PEAK 326.0278
MS$FOCUSED_ION: PRECURSOR_M/Z 326.028
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$SPLASH: splash10-001i-0091000000-2ce4e6085472303ffb96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.01 C2H6O2P+ 1 93.01 -0.05
  124.9821 C2H6O2PS+ 1 124.9821 0.07
  142.9923 C2H8O3PS+ 2 142.9926 -2.49
  201.9849 C7H7O3PS+ 1 201.9848 0.61
  202.993 C7H8O3PS+ 1 202.9926 1.9
  217.0083 C8H10O3PS+ 2 217.0083 0.06
  233.0033 C8H10O4PS+ 1 233.0032 0.28
  235.0181 C8H12O4PS+ 1 235.0188 -3.14
  280.9703 C8H10O5PS2+ 1 280.9702 0.5
  326.0282 C10H17NO5PS2+ 1 326.028 0.47
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  93.01 6075064.5 138
  124.9821 6879849 156
  142.9923 1347538.9 30
  201.9849 2123399.2 48
  202.993 1369222.5 31
  217.0083 31235754 710
  233.0033 21893200 498
  235.0181 5414424 123
  280.9703 43901680 999
  326.0282 13330318 303
//