ACCESSION: MSBNK-Eawag-EQ01136305
RECORD_TITLE: Famphur; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0006-9500000000-2cc27ba09acb6355124f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9994 CH4OP+ 1 62.9994 -0.7
67.054 C5H7+ 1 67.0542 -3.32
78.9944 CH4O2P+ 1 78.9943 0.47
81.0101 CH6O2P+ 1 81.01 0.92
89.0385 C7H5+ 2 89.0386 -0.55
93.0099 C2H6O2P+ 1 93.01 -0.46
95.0489 C6H7O+ 1 95.0491 -2.16
96.003 C5H4S+ 2 96.0028 1.61
111.0271 C2H10NPS+ 1 111.0266 4.57
121.0107 C7H5S+ 2 121.0106 0.34
123.0264 C7H7S+ 2 123.0263 0.88
123.9975 C6H4OS+ 2 123.9977 -1.75
124.982 C2H6O2PS+ 1 124.9821 -0.24
127.0154 C2H8O4P+ 1 127.0155 -0.47
138.0136 C3H9NOPS+ 2 138.0137 -0.73
139.0211 C7H7OS+ 2 139.0212 -0.57
142.9922 C2H8O3PS+ 2 142.9926 -3.02
154.9715 C6H4OPS+ 1 154.9715 0.31
169.9585 C6H3O2PS+ 1 169.9586 -0.52
171.9744 C6H5O2PS+ 1 171.9742 0.85
172.9828 C6H6O2PS+ 1 172.9821 4.03
184.9817 C7H6O2PS+ 2 184.9821 -1.73
201.9852 C7H7O3PS+ 1 201.9848 2.12
202.9927 C7H8O3PS+ 1 202.9926 0.47
217.0082 C8H10O3PS+ 2 217.0083 -0.15
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
62.9994 18145574 165
67.054 794105.9 7
78.9944 5191707 47
81.0101 1615062.2 14
89.0385 632818.2 5
93.0099 109210904 999
95.0489 1467961.6 13
96.003 1492081.5 13
111.0271 1696818 15
121.0107 1183006.8 10
123.0264 846293 7
123.9975 2079360.5 19
124.982 16405464 150
127.0154 18479618 169
138.0136 1720806.5 15
139.0211 1616031.6 14
142.9922 3269254.8 29
154.9715 13002162 118
169.9585 3167401.5 28
171.9744 13744643 125
172.9828 1419829 12
184.9817 5525269 50
201.9852 5594637 51
202.9927 635042.9 5
217.0082 1398424.2 12
//
