ACCESSION: MSBNK-Eawag-EQ419505
RECORD_TITLE: Asulam-TP Sulfanilamide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-9200000000-5b58950f15d7202d0bc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.99
53.0386 C4H5+ 1 53.0386 -0.39
55.0177 C3H3O+ 1 55.0178 -3.41
65.0386 C5H5+ 1 65.0386 0.22
66.0464 C5H6+ 1 66.0464 -0.14
68.0494 C4H6N+ 1 68.0495 -1.16
75.023 C6H3+ 1 75.0229 0.74
76.0308 C6H4+ 1 76.0308 0.02
79.0178 C5H3O+ 1 79.0178 -0.95
80.0494 C5H6N+ 1 80.0495 -0.37
81.0335 C5H5O+ 1 81.0335 0.35
92.0495 C6H6N+ 1 92.0495 0.5
93.0574 C6H7N+ 1 93.0573 0.6
94.0653 C6H8N+ 1 94.0651 2.25
108.0444 C6H6NO+ 1 108.0444 -0.03
109.0285 C6H5O2+ 1 109.0284 0.83
110.0601 C6H8NO+ 1 110.06 0.54
111.044 C6H7O2+ 1 111.0441 -0.81
125.0472 C6H7NO2+ 1 125.0471 0.34
138.9848 C6H3O2S+ 1 138.9848 -0.3
173.038 C6H9N2O2S+ 1 173.0379 0.67
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
50.0152 14234.9 4
53.0386 9998.6 2
55.0177 6297.2 1
65.0386 1334145.2 395
66.0464 194197.3 57
68.0494 19023 5
75.023 125312.6 37
76.0308 87479.7 25
79.0178 11342.2 3
80.0494 187536.1 55
81.0335 14353.8 4
92.0495 969720.6 287
93.0574 3369943.2 999
94.0653 10507.5 3
108.0444 557619.8 165
109.0285 21913.9 6
110.0601 198874.4 58
111.044 15240.8 4
125.0472 637013.7 188
138.9848 35145.1 10
173.038 274547.8 81
//
