ACCESSION: EA024503
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; 30%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 147099
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  93.0339 1 C6H5O+ 93.0335 4.07
  108.0444 1 C6H6NO+ 108.0444 0
  134.0601 1 C8H8NO+ 134.06 0.37
  136.0748 1 H14N3O3S+ 136.075 -1.46
  148.0762 1 C9H10NO+ 148.0757 3.24
  150.0545 1 C8H8NO2+ 150.055 -2.83
  154.0611 1 C6H8N3O2+ 154.0611 -0.02
  155.0689 1 C6H9N3O2+ 155.0689 0.01
  156.0769 1 C6H10N3O2+ 156.0768 0.62
  162.0663 1 C8H8N3O+ 162.0662 0.75
  164.071 1 C9H10NO2+ 164.0706 2.29
  198.022 1 C8H8NO3S+ 198.0219 0.35
  212.0376 1 C9H10NO3S+ 212.0376 0.23
  218.0229 1 C6H8N3O4S+ 218.023 -0.29
  257.104 1 C13H13N4O2+ 257.1033 2.87
  287.114 1 C14H15N4O3+ 287.1139 0.5
  321.0655 1 C13H13N4O4S+ 321.0652 0.96
  353.0917 1 C14H17N4O5S+ 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
