ACCESSION: MSBNK-Eawag-EQ419507
RECORD_TITLE: Asulam-TP Sulfanilamide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-016u-9000000000-b0fa30a95d03fc17ec6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.69
  51.0229 C4H3+ 1 51.0229 -1.19
  53.0022 C3HO+ 1 53.0022 0.05
  53.0386 C4H5+ 1 53.0386 0.83
  54.0339 C3H4N+ 1 54.0338 1.89
  55.0178 C3H3O+ 1 55.0178 -0.22
  63.023 C5H3+ 1 63.0229 0.53
  65.0386 C5H5+ 1 65.0386 0.34
  66.0464 C5H6+ 1 66.0464 0.09
  67.0416 C4H5N+ 1 67.0417 -0.23
  74.015 C6H2+ 1 74.0151 -1.09
  75.0229 C6H3+ 1 75.0229 -0.17
  76.0307 C6H4+ 1 76.0308 -0.18
  78.034 C5H4N+ 1 78.0338 1.82
  79.0177 C5H3O+ 1 79.0178 -1.43
  80.0495 C5H6N+ 1 80.0495 -0.17
  81.0334 C5H5O+ 1 81.0335 -1.06
  91.018 C6H3O+ 1 91.0178 1.71
  92.0495 C6H6N+ 1 92.0495 0.66
  93.0574 C6H7N+ 1 93.0573 0.68
  94.0412 C6H6O+ 1 94.0413 -1.18
  95.0489 C6H7O+ 1 95.0491 -2.58
  96.0444 C5H6NO+ 1 96.0444 0.45
  108.0445 C6H6NO+ 1 108.0444 1.24
  110.0601 C6H8NO+ 1 110.06 0.75
  125.0472 C6H7NO2+ 1 125.0471 0.41
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  50.0151 143634.5 96
  51.0229 21483 14
  53.0022 24457.6 16
  53.0386 52579.6 35
  54.0339 14255.7 9
  54.9375 15569.2 10
  55.0178 7125.6 4
  55.9453 54413.2 36
  63.023 19122.8 12
  65.0386 1484001.8 999
  66.0338 13485.5 9
  66.0464 722157.6 486
  67.0416 34013.1 22
  74.015 67269.5 45
  75.0229 332831.8 224
  76.0307 698452.9 470
  78.034 13657.5 9
  79.0177 10467.1 7
  80.0495 285989.1 192
  81.0334 31623 21
  91.018 20661 13
  92.0495 281599.2 189
  93.0574 1075162.4 723
  94.0412 34341.9 23
  95.0489 7404.1 4
  96.0444 7856.3 5
  108.0445 42070.6 28
  110.0601 11382 7
  125.0472 294989.2 198
//