ACCESSION: MSBNK-Eawag-EQ01136306
RECORD_TITLE: Famphur; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0006-9500000000-68e4932116fa5bcbacc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9452 PS+ 1 62.9453 -1.47
62.9994 CH4OP+ 1 62.9994 -0.83
65.0387 C5H5+ 2 65.0386 1.94
67.0542 C5H7+ 2 67.0542 -0.02
77.0384 C6H5+ 1 77.0386 -1.89
78.9943 CH4O2P+ 1 78.9943 -0.59
79.0541 C6H7+ 1 79.0542 -1.28
81.0101 CH6O2P+ 1 81.01 1.39
89.0383 C7H5+ 1 89.0386 -3.63
93.0099 C2H6O2P+ 1 93.01 -0.55
95.049 C6H7O+ 2 95.0491 -1.11
96.003 C5H4S+ 2 96.0028 1.77
105.0337 C7H5O+ 2 105.0335 2.02
108.0028 C6H4S+ 2 108.0028 -0.15
111.0204 C2H8O3P+ 1 111.0206 -1.13
121.0105 C7H5S+ 2 121.0106 -0.99
122.9899 C2H6NOPS+ 2 122.9902 -2.57
123.9978 C6H4OS+ 2 123.9977 0.41
124.9821 C2H6O2PS+ 1 124.9821 0.25
125.0054 C6H5OS+ 2 125.0056 -1.03
126.9767 C5H4PS+ 1 126.9766 0.68
127.0154 C2H8O4P+ 1 127.0155 -0.59
142.9928 C2H8O3PS+ 1 142.9926 1.35
154.9715 C6H4OPS+ 1 154.9715 -0.28
169.9586 C6H3O2PS+ 1 169.9586 0.29
171.9742 C6H5O2PS+ 1 171.9742 -0.13
184.982 C7H6O2PS+ 2 184.9821 -0.41
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
62.9452 2536960.2 33
62.9994 34601712 460
65.0387 1543605.8 20
67.0542 1621007.9 21
77.0384 1789830.5 23
78.9943 13490092 179
79.0541 982732.9 13
81.0101 2888859 38
89.0383 865251.3 11
93.0099 75000720 999
95.049 1549777.6 20
96.003 5450457.5 72
105.0337 578943.1 7
108.0028 2842876.8 37
111.0204 2130761.5 28
121.0105 1164252 15
122.9899 1416159.8 18
123.9978 2902907.2 38
124.9821 12273146 163
125.0054 1760229 23
126.9767 1647619.1 21
127.0154 22498822 299
142.9928 2681514.5 35
154.9715 11876992 158
169.9586 4386310 58
171.9742 10724418 142
184.982 2348382.8 31
//
