ACCESSION: EA024504
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  65.0386 1 C5H5+ 65.0386 0.82
  92.0496 1 C6H6N+ 92.0495 1.79
  93.0334 1 C6H5O+ 93.0335 -0.87
  93.057 1 C6H7N+ 93.0573 -2.8
  108.0444 1 C6H6NO+ 108.0444 0.37
  116.0491 1 C8H6N+ 116.0495 -3.06
  124.023 1 H4N4O4+ 124.0227 2.05
  125.0584 1 C5H7N3O+ 125.0584 -0.03
  126.0662 1 C5H8N3O+ 126.0662 0.09
  127.05 1 C5H7N2O2+ 127.0502 -1.76
  133.0527 1 C8H7NO+ 133.0522 3.79
  134.0601 1 C8H8NO+ 134.06 0.59
  136.0752 1 H14N3O3S+ 136.075 1.33
  140.0457 1 C5H6N3O2+ 140.0455 1.69
  148.0757 1 C9H10NO+ 148.0757 0.4
  150.055 1 C8H8NO2+ 150.055 0.57
  154.0612 1 C6H8N3O2+ 154.0611 0.82
  155.069 1 C6H9N3O2+ 155.0689 0.21
  156.0114 1 C6H6NO2S+ 156.0114 0.41
  156.0768 1 C6H10N3O2+ 156.0768 0.3
  157.0485 1 C5H7N3O3+ 157.0482 1.7
  159.055 1 C9H7N2O+ 159.0553 -2.01
  162.0663 1 C8H8N3O+ 162.0662 0.44
  164.0706 1 C9H10NO2+ 164.0706 -0.21
  170.0558 1 C6H8N3O3+ 170.056 -1.16
  173.0587 1 C9H7N3O+ 173.0584 1.89
  198.0219 1 C8H8NO3S+ 198.0219 0
  215.0688 1 C11H9N3O2+ 215.0689 -0.59
  218.0229 1 C6H8N3O4S+ 218.023 -0.34
  230.0805 1 C5H16N3O5S+ 230.0805 -0.3
  245.1038 1 C12H13N4O2+ 245.1033 1.99
  257.1046 1 C13H13N4O2+ 257.1033 4.85
  272.091 1 C13H12N4O3+ 272.0904 2.31
  287.1138 1 C14H15N4O3+ 287.1139 -0.09
  321.0655 1 C13H13N4O4S+ 321.0652 1.02
  353.0916 1 C14H17N4O5S+ 353.0914 0.63
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0386 48650.6 103
  92.0496 7511.6 16
  93.0334 26622.8 56
  93.057 8447.7 18
  108.0444 203047.5 433
  116.0491 6257.6 13
  124.023 3450.1 7
  125.0584 29126.4 62
  126.0662 29811.4 63
  127.05 19162.7 40
  133.0527 4568.5 9
  134.0601 468191 999
  136.0752 11019 23
  140.0457 16192.8 34
  148.0757 16442.9 35
  150.055 17355.7 37
  154.0612 242148.6 516
  155.069 308461.6 658
  156.0114 31676.4 67
  156.0768 372381.6 794
  157.0485 19825 42
  159.055 8818.5 18
  162.0663 55056.1 117
  164.0706 31680.6 67
  170.0558 11899.6 25
  173.0587 10078 21
  198.0219 147270.3 314
  215.0688 32927.7 70
  218.0229 75762.1 161
  230.0805 11896.7 25
  245.1038 24905.9 53
  257.1046 11086.3 23
  272.091 13987.2 29
  287.1138 135175.7 288
  321.0655 21687.9 46
  353.0916 114595.4 244
