ACCESSION: MSBNK-Eawag-EQ01136307
RECORD_TITLE: Famphur; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-03fu-9300000000-28faebfbcced374eddc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9836 CH2OP+ 1 60.9838 -2.42
62.9454 PS+ 1 62.9453 1.56
62.9994 CH4OP+ 1 62.9994 -0.58
65.0386 C5H5+ 2 65.0386 0.65
67.0543 C5H7+ 2 67.0542 1.12
68.9795 C3HS+ 1 68.9793 2.18
69.9872 C3H2S+ 1 69.9872 0.58
77.0387 C6H5+ 2 77.0386 1.57
78.0462 C6H6+ 1 78.0464 -2.42
78.9943 CH4O2P+ 1 78.9943 -0.5
81.0101 CH6O2P+ 1 81.01 1.29
93.0099 C2H6O2P+ 1 93.01 -0.55
94.9951 C5H3S+ 2 94.995 1.35
96.0028 C5H4S+ 2 96.0028 0.1
97.0108 CH8NPS+ 2 97.011 -1.26
108.0029 C6H4S+ 2 108.0028 0.98
111.0204 C2H8O3P+ 1 111.0206 -0.99
121.0107 C7H5S+ 2 121.0106 0.78
122.9899 C2H6NOPS+ 2 122.9902 -2.45
124.982 C2H6O2PS+ 1 124.9821 -0.85
125.0056 C6H5OS+ 2 125.0056 0.55
126.9766 C5H4PS+ 1 126.9766 0.44
127.0153 C2H8O4P+ 1 127.0155 -1.13
154.9717 C6H4OPS+ 1 154.9715 1.1
169.959 C6H3O2PS+ 1 169.9586 2.53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
60.9836 560359.2 17
62.9454 2849996.8 90
62.9994 31346448 999
65.0386 2369704.2 75
67.0543 1109329.1 35
68.9795 613144.2 19
69.9872 2188521.8 69
77.0387 1696434.1 54
78.0462 651974.9 20
78.9943 15915068 507
81.0101 1699834.1 54
93.0099 16639401 530
94.9951 1890891.4 60
96.0028 7231835 230
97.0108 1880367 59
108.0029 5715223 182
111.0204 1062539.9 33
121.0107 1355393.6 43
122.9899 2387226.8 76
124.982 2237350.5 71
125.0056 2407999.8 76
126.9766 637643.2 20
127.0153 8622784 274
154.9717 4693775 149
169.959 854679.2 27
//
