ACCESSION: MSBNK-Eawag-EA024709
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 247

CH$NAME: N4-Acetylsulfamethazine
CH$NAME: N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆N₄O₃S
CH$EXACT_MASS: 320.0943
CH$SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
CH$IUPAC: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
CH$LINK: CAS 100-90-3
CH$LINK: PUBCHEM CID:66855
CH$LINK: INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60219
CH$LINK: COMPTOX DTXSID50142848

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00di-0309000000-2b76f1faf7bbc8343209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0335 C6H5O+ 1 93.0335 -0.01
  108.0444 C6H6NO+ 1 108.0444 0.09
  118.0652 C8H8N+ 1 118.0651 0.54
  124.0869 C6H10N3+ 1 124.0869 0.05
  134.06 C8H8NO+ 2 134.06 -0.3
  136.0757 C8H10NO+ 2 136.0757 -0.15
  150.055 C8H8NO2+ 1 150.055 0.3
  156.0114 C6H6NO2S+ 1 156.0114 0.28
  162.0662 C8H8N3O+ 1 162.0662 -0.17
  186.0332 C6H8N3O2S+ 2 186.0332 0.14
  198.0219 C8H8NO3S+ 2 198.0219 -0.05
  204.0437 C6H10N3O3S+ 3 204.0437 -0.14
  255.1239 C14H15N4O+ 1 255.124 -0.5
  321.1019 C14H17N4O3S+ 1 321.1016 0.88
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  93.0335 3574.4 2
  108.0444 28066.6 20
  118.0652 17725.6 13
  124.0869 106429.2 79
  134.06 54460.5 40
  136.0757 21331 15
  150.055 10051.3 7
  156.0114 5522.7 4
  162.0662 18212.1 13
  186.0332 201741.6 150
  198.0219 100992.1 75
  204.0437 74433.7 55
  255.1239 69993.6 52
  321.1019 1339365.4 999
//