ACCESSION: MSBNK-Eawag-EA024503
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 245

CH$NAME: N4-Acetylsulfadimethoxine
CH$NAME: N-[4-[(4,6-dimethoxy-2-pyrimidinyl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆N₄O₅S
CH$EXACT_MASS: 352.0841
CH$SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
CH$IUPAC: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
CH$LINK: CAS 24341-30-8
CH$LINK: PUBCHEM CID:168167
CH$LINK: INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 147099
CH$LINK: COMPTOX DTXSID90891444

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 7500
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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 353.0926
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0914
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$SPLASH: splash10-0udi-0319000000-214f54eb5c76d95c2087
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0339 C6H5O+ 1 93.0335 4.07
  108.0444 C6H6NO+ 1 108.0444 0
  134.0601 C8H8NO+ 1 134.06 0.37
  136.0748 H14N3O3S+ 2 136.075 -1.46
  148.0762 C9H10NO+ 1 148.0757 3.24
  150.0545 C8H8NO2+ 2 150.055 -2.83
  154.0611 C6H8N3O2+ 1 154.0611 -0.02
  155.0689 C6H9N3O2+ 1 155.0689 0.01
  156.0769 C6H10N3O2+ 1 156.0768 0.62
  162.0663 C8H8N3O+ 2 162.0662 0.75
  164.071 C9H10NO2+ 1 164.0706 2.29
  198.022 C8H8NO3S+ 2 198.0219 0.35
  212.0376 C9H10NO3S+ 1 212.0376 0.23
  218.0229 C6H8N3O4S+ 3 218.023 -0.29
  257.104 C13H13N4O2+ 1 257.1033 2.87
  287.114 C14H15N4O3+ 1 287.1139 0.5
  321.0655 C13H13N4O4S+ 1 321.0652 0.96
  353.0917 C14H17N4O5S+ 1 353.0914 0.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  93.0339 5524.5 3
  108.0444 44652.3 29
  134.0601 74513.6 49
  136.0748 6002.8 3
  148.0762 6559.7 4
  150.0545 12570.5 8
  154.0611 24891.8 16
  155.0689 87289 58
  156.0769 206440 137
  162.0663 24415.6 16
  164.071 11628.1 7
  198.022 150632.6 100
  212.0376 12019.1 7
  218.0229 53263.5 35
  257.104 14165.5 9
  287.114 131588.5 87
  321.0655 44782.4 29
  353.0917 1503155.5 999
//