ACCESSION: MSBNK-Eawag-EQ419509
RECORD_TITLE: Asulam-TP Sulfanilamide; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0v00-9000000000-f627337fdb01a8db53f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.84
  51.023 C4H3+ 1 51.0229 1.65
  52.0182 C3H2N+ 1 52.0182 0.29
  53.0022 C3HO+ 1 53.0022 0.27
  53.0386 C4H5+ 1 53.0386 1.05
  53.9974 C2NO+ 1 53.9974 -0.36
  54.0338 C3H4N+ 1 54.0338 -0.01
  55.0178 C3H3O+ 1 55.0178 -0.7
  62.015 C5H2+ 1 62.0151 -1.26
  63.0228 C5H3+ 1 63.0229 -1.59
  65.0022 C4HO+ 1 65.0022 -0.24
  65.0386 C5H5+ 1 65.0386 0.22
  66.0339 C4H4N+ 1 66.0338 1.17
  66.0464 C5H6+ 1 66.0464 0.2
  67.0416 C4H5N+ 1 67.0417 -1.03
  74.0151 C6H2+ 1 74.0151 -0.27
  75.0229 C6H3+ 1 75.0229 -0.27
  76.0307 C6H4+ 1 76.0308 -0.28
  78.0337 C5H4N+ 1 78.0338 -1.6
  80.0494 C5H6N+ 1 80.0495 -1.03
  81.0333 C5H5O+ 1 81.0335 -2.38
  92.0496 C6H6N+ 1 92.0495 1.08
  93.0573 C6H7N+ 1 93.0573 -0.38
  125.0471 C6H7NO2+ 1 125.0471 -0.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  50.0151 695150.3 999
  51.023 37274.9 53
  52.0182 11131.7 15
  53.0022 80624.3 115
  53.0386 53366.8 76
  53.9974 11874.3 17
  54.0338 28058.6 40
  55.0178 8268.4 11
  62.015 7833.3 11
  63.0228 35733.5 51
  65.0022 41323.5 59
  65.0259 10540.9 15
  65.0386 480803.4 690
  66.01 10436 14
  66.0339 14528.6 20
  66.0464 224060.6 321
  67.0416 10231 14
  74.0151 351346.8 504
  75.0229 300902.5 432
  76.0307 423424.9 608
  78.0337 21178.9 30
  80.0494 57511.7 82
  81.0333 13549.9 19
  92.0496 67281.5 96
  93.0573 47660.5 68
  125.0471 14180.8 20
//