ACCESSION: MSBNK-Eawag-EQ01136304
RECORD_TITLE: Famphur; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-9420000000-a22fafcc001992cbe217
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9994 CH4OP+ 1 62.9994 -1.07
  78.9942 CH4O2P+ 1 78.9943 -1.75
  93.0099 C2H6O2P+ 1 93.01 -0.79
  95.0491 C6H7O+ 2 95.0491 -0.79
  107.0492 C7H7O+ 2 107.0491 0.62
  111.0264 C2H10NPS+ 2 111.0266 -2.1
  123.9979 C2H7NOPS+ 2 123.998 -1.17
  124.9819 C2H6O2PS+ 1 124.9821 -1.03
  127.0154 C2H8O4P+ 1 127.0155 -0.95
  138.0136 C3H9NOPS+ 2 138.0137 -0.84
  139.0211 C7H7OS+ 2 139.0212 -0.78
  142.9929 C2H8O3PS+ 1 142.9926 1.67
  154.9713 C6H4OPS+ 1 154.9715 -1.07
  169.9585 C6H3O2PS+ 2 169.9586 -0.7
  170.9659 C6H4O2PS+ 2 170.9664 -3.18
  171.9741 C6H5O2PS+ 2 171.9742 -0.84
  172.9822 C6H6O2PS+ 1 172.9821 0.5
  184.982 C7H6O2PS+ 2 184.9821 -0.49
  186.9978 C7H8O2PS+ 1 186.9977 0.53
  201.9849 C7H7O3PS+ 1 201.9848 0.61
  202.9929 C7H8O3PS+ 1 202.9926 1.22
  217.0084 C8H10O3PS+ 2 217.0083 0.41
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  62.9994 4865159 46
  78.9942 1313593.6 12
  93.0099 103465816 999
  95.0491 513083.4 4
  107.0492 1025080.3 9
  111.0264 1577385.8 15
  123.9979 940206.1 9
  124.9819 15587138 150
  127.0154 7005699.5 67
  138.0136 692182.5 6
  139.0211 2700535.5 26
  142.9929 4033472 38
  154.9713 6676347 64
  169.9585 943733.4 9
  170.9659 552215.6 5
  171.9741 6594093.5 63
  172.9822 1816217.4 17
  184.982 8681454 83
  186.9978 2229046.8 21
  201.9849 11950258 115
  202.9929 3598573.2 34
  217.0084 10259044 99
//