ACCESSION: MSBNK-Eawag-EA024507
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0gb9-7900000000-0c2518a37a126afb85a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -2.36
  58.0289 C2H4NO+ 1 58.0287 2.41
  65.0386 C5H5+ 1 65.0386 0.67
  67.0291 C3H3N2+ 1 67.0291 0.83
  68.0131 C3H2NO+ 1 68.0131 0.29
  69.0447 C3H5N2+ 1 69.0447 -0.5
  72.0443 C3H6NO+ 1 72.0444 -0.7
  77.0388 C6H5+ 1 77.0386 2.77
  78.0339 C5H4N+ 1 78.0338 1.47
  79.0543 C6H7+ 1 79.0542 1.31
  80.0495 C5H6N+ 1 80.0495 0.8
  81.0448 C4H5N2+ 1 81.0447 0.56
  82.0286 C4H4NO+ 1 82.0287 -1.1
  84.032 C3H4N2O+ 1 84.0318 1.85
  85.0396 C3H5N2O+ 1 85.0396 -1.05
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0339 C6H5O+ 1 93.0335 4.29
  93.0575 C6H7N+ 1 93.0573 1.71
  95.0236 C4H3N2O+ 1 95.024 -4.52
  95.0479 C4H5N3+ 1 95.0478 0.96
  96.0557 C4H6N3+ 1 96.0556 0.8
  97.0638 C4H7N3+ 1 97.0634 3.52
  98.0712 C4H8N3+ 1 98.0713 -0.34
  99.0553 C4H7N2O+ 1 99.0553 0.51
  106.065 C7H8N+ 1 106.0651 -0.71
  108.0444 C6H6NO+ 1 108.0444 0
  109.0397 C5H5N2O+ 1 109.0396 0.37
  110.0349 C4H4N3O+ 1 110.0349 0.56
  111.0552 C5H7N2O+ 1 111.0553 -0.53
  113.0345 C4H5N2O2+ 1 113.0346 -0.3
  124.0504 C5H6N3O+ 1 124.0505 -1.03
  125.0584 C5H7N3O+ 1 125.0584 0.29
  126.0661 C5H8N3O+ 1 126.0662 -0.3
  127.0373 C4H5N3O2+ 1 127.0376 -2.74
  134.06 C8H8NO+ 2 134.06 -0.52
  140.0454 C5H6N3O2+ 1 140.0455 -0.59
  141.0529 C5H7N3O2+ 1 141.0533 -2.4
  145.0631 C8H7N3+ 1 145.0634 -2.4
  154.0611 C6H8N3O2+ 1 154.0611 0.31
  156.0767 C6H10N3O2+ 1 156.0768 -0.4
  157.0479 C5H7N3O3+ 1 157.0482 -1.8
  172.0508 C9H6N3O+ 2 172.0505 1.46
  172.0744 C3H14N3O3S+ 2 172.075 -3.65
  173.0586 C9H7N3O+ 2 173.0584 1.14
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.0446 5174.5 19
  58.0289 7142.7 26
  65.0386 264620.8 999
  67.0291 43622.5 164
  68.0131 13694.2 51
  69.0447 11565.3 43
  72.0443 8802.4 33
  77.0388 7506.2 28
  78.0339 6590.2 24
  79.0543 13239.7 49
  80.0495 13373.3 50
  81.0448 30084.3 113
  82.0286 9521.3 35
  84.032 10591.2 39
  85.0396 6101.5 23
  92.0495 68368.9 258
  93.0339 9437.9 35
  93.0575 10619.1 40
  95.0236 5054.5 19
  95.0479 9084.6 34
  96.0557 15530.7 58
  97.0638 7018.6 26
  98.0712 13987.5 52
  99.0553 14972.6 56
  106.065 19686 74
  108.0444 126623.1 478
  109.0397 20245.7 76
  110.0349 77691.7 293
  111.0552 14457 54
  113.0345 12561.2 47
  124.0504 5566 21
  125.0584 20807.2 78
  126.0661 47725.6 180
  127.0373 4414.5 16
  134.06 44145.5 166
  140.0454 14834.9 56
  141.0529 22270.4 84
  145.0631 8935.1 33
  154.0611 203039 766
  156.0767 23104.8 87
  157.0479 19076.4 72
  172.0508 14469.2 54
  172.0744 6454.7 24
  173.0586 34206 129
//