ACCESSION: EA024505
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; 60%; 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 60 % (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
  81.0445 1 C4H5N2+ 81.0447 -3.26
  84.032 1 C3H4N2O+ 84.0318 2.45
  86.0238 1 C3H4NO2+ 86.0237 2.04
  92.0495 1 C6H6N+ 92.0495 0.81
  93.0336 1 C6H5O+ 93.0335 1.28
  93.0574 1 C6H7N+ 93.0573 1.5
  96.0557 1 C4H6N3+ 96.0556 0.38
  106.0654 1 C7H8N+ 106.0651 2.4
  108.0445 1 C6H6NO+ 108.0444 0.74
  109.0391 1 C5H5N2O+ 109.0396 -4.76
  110.0349 1 C4H4N3O+ 110.0349 0.02
  116.0494 1 C8H6N+ 116.0495 -0.57
  124.0214 1 C6H6NS+ 124.0215 -1.02
  125.0584 1 C5H7N3O+ 125.0584 0.45
  126.0662 1 C5H8N3O+ 126.0662 -0.07
  127.0503 1 C5H7N2O2+ 127.0502 0.6
  134.0601 1 C8H8NO+ 134.06 0.82
  139.0382 1 C5H5N3O2+ 139.0376 4.12
  140.0455 1 C5H6N3O2+ 140.0455 0.62
  141.0531 1 C5H7N3O2+ 141.0533 -1.26
  148.0752 1 C9H10NO+ 148.0757 -3.31
  154.0612 1 C6H8N3O2+ 154.0611 0.82
  155.069 1 C6H9N3O2+ 155.0689 0.14
  156.0114 1 C6H6NO2S+ 156.0114 0.48
  156.0769 1 C6H10N3O2+ 156.0768 0.69
  157.0483 1 C5H7N3O3+ 157.0482 0.56
  162.0665 1 C8H8N3O+ 162.0662 1.99
  164.0708 1 C9H10NO2+ 164.0706 1.13
  173.0584 1 C9H7N3O+ 173.0584 0.39
  198.022 1 C8H8NO3S+ 198.0219 0.35
  215.0685 1 C11H9N3O2+ 215.0689 -1.8
  218.0231 1 C6H8N3O4S+ 218.023 0.67
  230.0803 1 C5H16N3O5S+ 230.0805 -1.03
  245.1037 1 C12H13N4O2+ 245.1033 1.71
  272.091 1 C13H12N4O3+ 272.0904 2.16
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0386 184766.9 419
  81.0445 6342.6 14
  84.032 4044.1 9
  86.0238 4240.2 9
  92.0495 28872.8 65
  93.0336 31724.4 72
  93.0574 8529.8 19
  96.0557 3971.2 9
  106.0654 8278.2 18
  108.0445 202767.7 460
  109.0391 6733.6 15
  110.0349 14176.9 32
  116.0494 4395.5 9
  124.0214 5470.2 12
  125.0584 56963.9 129
  126.0662 59421.6 134
  127.0503 36785.9 83
  134.0601 439883.3 999
  139.0382 4348.7 9
  140.0455 33060.8 75
  141.0531 16508.6 37
  148.0752 5025.2 11
  154.0612 398942.1 906
  155.069 110838.1 251
  156.0114 15564.5 35
  156.0769 233257.4 529
  157.0483 53380.3 121
  162.0665 17714.2 40
  164.0708 18231.1 41
  173.0584 66540.8 151
  198.022 11015.2 25
  215.0685 25752.6 58
  218.0231 11915.3 27
  230.0803 29649.5 67
  245.1037 12962.6 29
  272.091 5007.1 11
