ACCESSION: MSBNK-Eawag-EQ01136303
RECORD_TITLE: Famphur; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00kf-8590000000-e07312f5378f56599788
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9993 CH4OP+ 1 62.9994 -2.52
  93.0099 C2H6O2P+ 1 93.01 -0.46
  107.0492 C7H7O+ 2 107.0491 0.91
  111.0264 C2H10NPS+ 2 111.0266 -2.1
  123.0263 C7H7S+ 2 123.0263 0.01
  124.982 C2H6O2PS+ 1 124.9821 -0.18
  127.0157 C2H8O4P+ 1 127.0155 2.17
  139.021 C7H7OS+ 2 139.0212 -1.66
  142.9927 C2H8O3PS+ 1 142.9926 0.29
  154.9714 C6H4OPS+ 1 154.9715 -0.38
  171.974 C6H5O2PS+ 2 171.9742 -1.2
  172.9824 C6H6O2PS+ 1 172.9821 2.09
  184.9821 C7H6O2PS+ 1 184.9821 0.25
  186.9982 C7H8O2PS+ 1 186.9977 2.49
  201.9848 C7H7O3PS+ 2 201.9848 0.08
  202.9925 C7H8O3PS+ 2 202.9926 -0.66
  217.0083 C8H10O3PS+ 2 217.0083 0.2
  233.003 C8H10O4PS+ 1 233.0032 -0.83
  235.019 C8H12O4PS+ 1 235.0188 0.5
  280.97 C8H10O5PS2+ 1 280.9702 -0.59
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  62.9993 1146509.4 13
  93.0099 84795248 999
  107.0492 934594.4 11
  111.0264 1210630.2 14
  123.0263 2638137.8 31
  124.982 18442738 217
  127.0157 1226183.6 14
  139.021 3941455 46
  142.9927 4351110 51
  154.9714 3783392.8 44
  171.974 993868.1 11
  172.9824 1594960.4 18
  184.9821 9204625 108
  186.9982 5496896 64
  201.9848 15991761 188
  202.9925 4438062.5 52
  217.0083 60691868 715
  233.003 3748447.5 44
  235.019 4248489 50
  280.97 1079100.9 12
//