ACCESSION: MSBNK-Eawag-EQ419504
RECORD_TITLE: Asulam-TP Sulfanilamide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-9500000000-7b146389d9bee77e163e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.32
  65.0386 C5H5+ 1 65.0386 -0.01
  66.0464 C5H6+ 1 66.0464 0.67
  68.0495 C4H6N+ 1 68.0495 -0.15
  75.0229 C6H3+ 1 75.0229 -0.88
  76.0308 C6H4+ 1 76.0308 0.72
  78.0336 C5H4N+ 1 78.0338 -2.68
  79.0177 C5H3O+ 1 79.0178 -1.53
  80.0494 C5H6N+ 1 80.0495 -0.65
  92.0495 C6H6N+ 1 92.0495 0.5
  93.0574 C6H7N+ 1 93.0573 0.6
  94.0651 C6H8N+ 1 94.0651 -0.43
  96.0445 C5H6NO+ 1 96.0444 1.56
  108.0444 C6H6NO+ 1 108.0444 0.11
  109.0284 C6H5O2+ 1 109.0284 -0.22
  110.0601 C6H8NO+ 1 110.06 0.33
  111.044 C6H7O2+ 1 111.0441 -0.88
  125.0472 C6H7NO2+ 1 125.0471 0.34
  138.9851 C6H3O2S+ 1 138.9848 2.22
  156.0114 C6H6NO2S+ 1 156.0114 0.01
  173.038 C6H9N2O2S+ 1 173.0379 0.49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0385 10474.4 3
  65.0386 602421.5 175
  66.0464 71870.3 20
  68.0495 69644.8 20
  75.0229 51237.9 14
  76.0308 24062.9 7
  78.0336 9006.4 2
  79.0177 11923.6 3
  80.0494 79674.2 23
  92.0495 1345651.2 392
  93.0574 3420893 999
  94.0651 26273.7 7
  96.0445 15255 4
  108.0444 914405.6 267
  109.0284 14681.9 4
  110.0601 303390 88
  111.044 16907 4
  120.0555 15117.8 4
  125.0472 432326 126
  138.9851 46821.1 13
  156.0114 41707.7 12
  157.0147 8322.8 2
  173.038 1535187.4 448
  184.0176 29865.2 8
//