ACCESSION: MSBNK-Eawag-EA024511
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0pc0-1900000000-fd32cc87862f9d189178
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.96
  65.0386 C5H5+ 1 65.0386 0.51
  67.0291 C3H3N2+ 1 67.0291 0.68
  72.0445 C3H6NO+ 1 72.0444 0.97
  80.0494 C5H6N+ 1 80.0495 -0.57
  81.0449 C4H5N2+ 1 81.0447 1.79
  86.0238 C3H4NO2+ 1 86.0237 2.15
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0335 C6H5O+ 1 93.0335 0.42
  93.0573 C6H7N+ 1 93.0573 0.42
  94.065 C6H8N+ 1 94.0651 -1.02
  96.0555 C4H6N3+ 1 96.0556 -1.39
  97.0637 C4H7N3+ 1 97.0634 2.49
  99.0187 C3H3N2O2+ 1 99.0189 -1.75
  99.0554 C4H7N2O+ 1 99.0553 0.92
  106.0651 C7H8N+ 1 106.0651 0.04
  108.0444 C6H6NO+ 1 108.0444 0.55
  109.0397 C5H5N2O+ 1 109.0396 0.47
  110.0349 C4H4N3O+ 1 110.0349 0.29
  116.0496 C8H6N+ 1 116.0495 1.5
  124.0219 C6H6NS+ 1 124.0215 2.93
  125.0584 C5H7N3O+ 1 125.0584 0.13
  126.0662 C5H8N3O+ 1 126.0662 0.33
  127.0503 C5H7N2O2+ 1 127.0502 0.52
  134.0601 C8H8NO+ 1 134.06 0.59
  136.0761 C8H10NO+ 1 136.0757 2.64
  139.0371 C5H5N3O2+ 1 139.0376 -3.8
  140.0455 C5H6N3O2+ 1 140.0455 0.12
  141.0532 C5H7N3O2+ 1 141.0533 -0.55
  142.0615 C5H8N3O2+ 1 142.0611 2.87
  148.0758 C9H10NO+ 1 148.0757 0.81
  154.0612 C6H8N3O2+ 1 154.0611 0.76
  155.069 C6H9N3O2+ 1 155.0689 0.4
  156.0113 C6H6NO2S+ 1 156.0114 -0.23
  156.0768 C6H10N3O2+ 1 156.0768 0.24
  157.0482 C5H7N3O3+ 1 157.0482 -0.02
  162.0663 C8H8N3O+ 2 162.0662 0.69
  164.0707 C9H10NO2+ 2 164.0706 0.7
  170.0556 C6H8N3O3+ 1 170.056 -2.57
  173.0585 C9H7N3O+ 2 173.0584 0.56
  198.0221 C8H8NO3S+ 2 198.0219 0.55
  215.069 C11H9N3O2+ 2 215.0689 0.34
  218.0231 C6H8N3O4S+ 3 218.023 0.67
  230.0799 C11H10N4O2+ 2 230.0798 0.45
  245.1032 C12H13N4O2+ 1 245.1033 -0.29
  287.1135 C14H15N4O3+ 1 287.1139 -1.14
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  57.0447 2905.1 9
  65.0386 125378.9 399
  67.0291 5646.3 17
  72.0445 2533.1 8
  80.0494 2274.2 7
  81.0449 4381.2 13
  86.0238 2951.9 9
  92.0495 20889.9 66
  93.0335 20611.6 65
  93.0573 7000.8 22
  94.065 2422.1 7
  96.0555 3232.3 10
  97.0637 4048.9 12
  99.0187 3114.3 9
  99.0554 3669.3 11
  106.0651 9944.4 31
  108.0444 138281.4 440
  109.0397 3463.7 11
  110.0349 9636.9 30
  116.0496 3258.7 10
  124.0219 2526.1 8
  125.0584 39343.4 125
  126.0662 43869.5 139
  127.0503 19075.4 60
  134.0601 313841.1 999
  136.0761 2486.1 7
  139.0371 3596.5 11
  140.0455 28243.5 89
  141.0532 9486.9 30
  142.0615 2108.2 6
  148.0758 2915.1 9
  154.0612 276471.5 880
  155.069 87765.6 279
  156.0113 13714.7 43
  156.0768 154088.4 490
  157.0482 40472.3 128
  162.0663 10728 34
  164.0707 17121.7 54
  170.0556 2055 6
  173.0585 46471.2 147
  198.0221 6666 21
  215.069 23028.4 73
  218.0231 9343.9 29
  230.0799 15691.5 49
  245.1032 8343.8 26
  287.1135 7334 23
//