ACCESSION: MSBNK-Eawag-EQ419508
RECORD_TITLE: Asulam-TP Sulfanilamide; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4195
CH$NAME: Asulam-TP Sulfanilamide
CH$NAME: Sulfanilamide
CH$NAME: 4-aminobenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8N2O2S
CH$EXACT_MASS: 172.0306
CH$SMILES: C1=C(C=CC(=C1)S(=O)(=O)N)N
CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
CH$LINK: CAS
63-74-1
CH$LINK: CHEBI
45373
CH$LINK: KEGG
D08543
CH$LINK: PUBCHEM
CID:5333
CH$LINK: INCHIKEY
FDDDEECHVMSUSB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5142
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
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 1.130 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 156.0115
MS$FOCUSED_ION: PRECURSOR_M/Z 173.0379
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 2.99.1
PK$SPLASH: splash10-016r-9000000000-fe032b0c767bd4d83bc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.84
51.0229 C4H3+ 1 51.0229 0.3
52.0181 C3H2N+ 1 52.0182 -1.25
53.0022 C3HO+ 1 53.0022 0.41
53.0386 C4H5+ 1 53.0386 0.62
53.9973 C2NO+ 1 53.9974 -2.48
54.0338 C3H4N+ 1 54.0338 -0.58
55.018 C3H3O+ 1 55.0178 2
63.0229 C5H3+ 1 63.0229 -0.32
65.0386 C5H5+ 1 65.0386 0.22
66.0464 C5H6+ 1 66.0464 0.09
67.0416 C4H5N+ 1 67.0417 -0.91
74.0151 C6H2+ 1 74.0151 -0.27
75.0229 C6H3+ 1 75.0229 -0.17
76.0307 C6H4+ 1 76.0308 -0.28
78.0338 C5H4N+ 1 78.0338 -0.92
79.0177 C5H3O+ 1 79.0178 -1.53
80.0495 C5H6N+ 1 80.0495 -0.08
81.0336 C5H5O+ 1 81.0335 1.48
91.0179 C6H3O+ 1 91.0178 0.45
92.0495 C6H6N+ 1 92.0495 0.25
93.0574 C6H7N+ 1 93.0573 0.68
94.0415 C6H6O+ 1 94.0413 2.47
95.0494 C6H7O+ 1 95.0491 2.47
108.0442 C6H6NO+ 1 108.0444 -1.94
125.0471 C6H7NO2+ 1 125.0471 -0.02
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 442216.5 494
51.0229 35608.7 39
52.0181 6485 7
53.0022 56782.4 63
53.0386 55632.9 62
53.9973 9216.2 10
54.0338 23106 25
55.018 7043.3 7
56.0495 8433 9
63.0229 23756.6 26
65.0023 26779.8 29
65.0386 893029.6 999
66.01 7032.9 7
66.0339 14189.8 15
66.0464 537666.5 601
67.0416 32163.4 35
74.0151 184162.2 206
75.0229 359944.9 402
76.0307 758391.8 848
78.0338 23344.1 26
79.0177 7051.6 7
80.0495 131356.5 146
81.0336 24910 27
91.0179 15003.4 16
92.0495 172935.6 193
93.0574 283581 317
94.0415 14845.9 16
95.0494 9376.3 10
108.0442 10065.7 11
125.0471 87075.4 97
//
