ACCESSION: MSBNK-Eawag-EQ419506
RECORD_TITLE: Asulam-TP Sulfanilamide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00kf-9100000000-49d3d6261879c4b83e94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.0229 C4H3+ 1 51.0229 -0.37
  53.0021 C3HO+ 1 53.0022 -1.6
  53.0386 C4H5+ 1 53.0386 0.19
  55.0179 C3H3O+ 1 55.0178 1.38
  65.0386 C5H5+ 1 65.0386 0.1
  66.0464 C5H6+ 1 66.0464 -0.03
  67.0417 C4H5N+ 1 67.0417 0
  68.0494 C4H6N+ 1 68.0495 -1.38
  74.0151 C6H2+ 1 74.0151 -0.47
  75.0229 C6H3+ 1 75.0229 -0.17
  76.0307 C6H4+ 1 76.0308 -0.38
  79.0178 C5H3O+ 1 79.0178 -0.08
  80.0495 C5H6N+ 1 80.0495 -0.27
  81.0335 C5H5O+ 1 81.0335 0.17
  92.0495 C6H6N+ 1 92.0495 0.5
  93.0574 C6H7N+ 1 93.0573 0.6
  94.0416 C6H6O+ 1 94.0413 2.63
  108.0444 C6H6NO+ 1 108.0444 0.04
  109.0284 C6H5O2+ 1 109.0284 -0.29
  109.0528 C6H7NO+ NA 109.0522 5.12
  110.06 C6H8NO+ 1 110.06 -0.15
  125.0472 C6H7NO2+ 1 125.0471 0.41
  173.0378 C6H9N2O2S+ 1 173.0379 -0.65
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.0151 23656.2 8
  51.0229 5959 2
  53.0021 10192.7 3
  53.0386 20656.2 7
  55.0179 8157.8 3
  56.0495 7822 2
  65.0386 1601922.6 601
  66.0464 434754.2 163
  67.0417 20133.2 7
  68.0494 11089.5 4
  74.0151 12533.5 4
  75.0229 211439.3 79
  76.0307 268956.7 101
  79.0178 6269.9 2
  80.0495 295247.7 110
  81.0335 30076.7 11
  92.0495 580388.9 217
  93.0574 2659922.8 999
  94.0416 10072.8 3
  108.0444 305704 114
  109.0284 6817.3 2
  109.0528 9370 3
  110.06 81755.1 30
  125.0472 625253.5 234
  173.0378 48397.7 18
//