ACCESSION: EA024514
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; 35%; R=30000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  108.0444 1 C6H6NO+ 108.0444 -0.09
  116.0495 1 C8H6N+ 116.0495 0.38
  118.0651 1 C8H8N+ 118.0651 -0.47
  124.0217 1 C6H6NS+ 124.0215 1.4
  127.0502 1 C5H7N2O2+ 127.0502 -0.11
  133.0524 1 C8H7NO+ 133.0522 1.39
  134.06 1 C8H8NO+ 134.06 -0.38
  140.0454 1 C5H6N3O2+ 140.0455 -0.38
  141.0532 1 C5H7N3O2+ 141.0533 -0.62
  142.0613 1 C5H8N3O2+ 142.0611 1.25
  148.0756 1 C9H10NO+ 148.0757 -0.68
  150.055 1 C8H8NO2+ 150.055 0.03
  154.0611 1 C6H8N3O2+ 154.0611 -0.08
  155.0689 1 C6H9N3O2+ 155.0689 0.01
  156.0769 1 C6H10N3O2+ 156.0768 0.69
  159.055 1 C9H7N2O+ 159.0553 -1.63
  164.0706 1 C9H10NO2+ 164.0706 -0.21
  170.0561 1 C6H8N3O3+ 170.056 0.66
  198.022 1 C8H8NO3S+ 198.0219 0.15
  212.0375 1 C9H10NO3S+ 212.0376 -0.43
  215.0694 1 C11H9N3O2+ 215.0689 2.01
  218.023 1 C6H8N3O4S+ 218.023 -0.15
  245.1033 1 C12H13N4O2+ 245.1033 0.03
  257.1032 1 C13H13N4O2+ 257.1033 -0.44
  272.0897 1 C13H12N4O3+ 272.0904 -2.65
  286.1053 1 C14H14N4O3+ 286.106 -2.52
  287.1139 1 C14H15N4O3+ 287.1139 0.15
  311.0806 1 C12H15N4O4S+ 311.0809 -0.75
  312.0643 1 C12H14N3O5S+ 312.0649 -1.76
  321.0652 1 C13H13N4O4S+ 321.0652 -0.1
  335.0807 1 C14H15N4O4S+ 335.0809 -0.57
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  108.0444 32581.5 98
  116.0495 2054.1 6
  118.0651 2918.3 8
  124.0217 1312 3
  127.0502 7363.4 22
  133.0524 1944.6 5
  134.06 41931.3 126
  140.0454 2067.2 6
  141.0532 2842 8
  142.0613 1783.2 5
  148.0756 8164.9 24
  150.055 7355.3 22
  154.0611 11620.6 35
  155.0689 18218.8 55
  156.0769 330120.9 999
  159.055 2086.8 6
  164.0706 19804.2 59
  170.0561 6740.5 20
  198.022 221442.3 670
  212.0375 34440.7 104
  215.0694 1608.5 4
  218.023 116175.7 351
  245.1033 2478.2 7
  257.1032 104767.7 317
  272.0897 2424 7
  286.1053 2501.4 7
  287.1139 329003.6 995
  311.0806 8932.2 27
  312.0643 2776.5 8
  321.0652 278939.3 844
  335.0807 12112.5 36
