ACCESSION: MSBNK-Eawag-EQ01136309
RECORD_TITLE: Famphur; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-03xr-9000000000-4a1d2686f3710d3af114
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.19
  53.0387 C4H5+ 2 53.0386 2.8
  60.9837 CH2OP+ 1 60.9838 -1.67
  62.9452 PS+ 1 62.9453 -1.77
  62.9994 CH4OP+ 1 62.9994 0.14
  63.023 C5H3+ 2 63.0229 1.84
  65.0387 C5H5+ 2 65.0386 1.24
  68.9793 C3HS+ 1 68.9793 -0.92
  69.9872 C3H2S+ 1 69.9872 0.69
  75.023 C6H3+ 2 75.0229 0.4
  77.0386 C6H5+ 2 77.0386 -0.31
  78.9942 CH4O2P+ 1 78.9943 -2.04
  81.9872 C4H2S+ 2 81.9872 0.92
  94.995 C5H3S+ 2 94.995 0.23
  96.0025 C5H4S+ 1 96.0028 -3.31
  97.0109 CH8NPS+ 2 97.011 -0.79
  108.003 C6H4S+ 2 108.0028 1.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0229 2071050.5 318
  53.0387 1301909 200
  60.9837 731226.5 112
  62.9452 3194246.2 491
  62.9994 5585165 859
  63.023 2561436.2 394
  65.0387 1232773.5 189
  68.9793 6491735 999
  69.9872 2670586.2 410
  75.023 1357450.1 208
  77.0386 608086.6 93
  78.9942 2166823 333
  81.9872 1372262.6 211
  94.995 4070245.2 626
  96.0025 791430.8 121
  97.0109 699121.6 107
  108.003 1805836.2 277
//