ACCESSION: MSBNK-Eawag-EQ01136308
RECORD_TITLE: Famphur; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-03xr-9000000000-5ca8d866fd3065e2d85f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.26
  62.9452 PS+ 1 62.9453 -1.41
  62.9994 CH4OP+ 1 62.9994 -0.16
  63.023 C5H3+ 2 63.0229 1.17
  65.0386 C5H5+ 2 65.0386 0.65
  68.9793 C3HS+ 1 68.9793 -1.03
  69.9872 C3H2S+ 1 69.9872 1.01
  75.023 C6H3+ 2 75.0229 1.01
  77.0386 C6H5+ 2 77.0386 -0.11
  78.9943 CH4O2P+ 1 78.9943 -0.01
  81.9873 C4H2S+ 2 81.9872 1.57
  93.01 C2H6O2P+ 1 93.01 0.19
  94.995 C5H3S+ 2 94.995 -0.01
  96.0028 C5H4S+ 2 96.0028 -0.06
  97.0108 CH8NPS+ 2 97.011 -1.34
  108.0028 C6H4S+ 2 108.0028 -0.36
  127.0156 C2H8O4P+ 1 127.0155 1.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0229 758524.4 51
  62.9452 2915555.5 199
  62.9994 14617005 999
  63.023 1648949.2 112
  65.0386 2321977 158
  68.9793 2813443 192
  69.9872 3775663.2 258
  75.023 782444.3 53
  77.0386 1910520.6 130
  78.9943 6817371.5 465
  81.9873 842720.3 57
  93.01 2967151 202
  94.995 4479543.5 306
  96.0028 3259704.8 222
  97.0108 1912341 130
  108.0028 4250177.5 290
  127.0156 1204603.1 82
//