ACCESSION: EA024507
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; 90%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0446 1 C2H5N2+ 57.0447 -2.36
  58.0289 1 C2H4NO+ 58.0287 2.41
  65.0386 1 C5H5+ 65.0386 0.67
  67.0291 1 C3H3N2+ 67.0291 0.83
  68.0131 1 C3H2NO+ 68.0131 0.29
  69.0447 1 C3H5N2+ 69.0447 -0.5
  72.0443 1 C3H6NO+ 72.0444 -0.7
  77.0388 1 C6H5+ 77.0386 2.77
  78.0339 1 C5H4N+ 78.0338 1.47
  79.0543 1 C6H7+ 79.0542 1.31
  80.0495 1 C5H6N+ 80.0495 0.8
  81.0448 1 C4H5N2+ 81.0447 0.56
  82.0286 1 C4H4NO+ 82.0287 -1.1
  84.032 1 C3H4N2O+ 84.0318 1.85
  85.0396 1 C3H5N2O+ 85.0396 -1.05
  92.0495 1 C6H6N+ 92.0495 0.59
  93.0339 1 C6H5O+ 93.0335 4.29
  93.0575 1 C6H7N+ 93.0573 1.71
  95.0236 1 C4H3N2O+ 95.024 -4.52
  95.0479 1 C4H5N3+ 95.0478 0.96
  96.0557 1 C4H6N3+ 96.0556 0.8
  97.0638 1 C4H7N3+ 97.0634 3.52
  98.0712 1 C4H8N3+ 98.0713 -0.34
  99.0553 1 C4H7N2O+ 99.0553 0.51
  106.065 1 C7H8N+ 106.0651 -0.71
  108.0444 1 C6H6NO+ 108.0444 0
  109.0397 1 C5H5N2O+ 109.0396 0.37
  110.0349 1 C4H4N3O+ 110.0349 0.56
  111.0552 1 C5H7N2O+ 111.0553 -0.53
  113.0345 1 C4H5N2O2+ 113.0346 -0.3
  124.0504 1 C5H6N3O+ 124.0505 -1.03
  125.0584 1 C5H7N3O+ 125.0584 0.29
  126.0661 1 C5H8N3O+ 126.0662 -0.3
  127.0373 1 C4H5N3O2+ 127.0376 -2.74
  134.06 1 C8H8NO+ 134.06 -0.52
  140.0454 1 C5H6N3O2+ 140.0455 -0.59
  141.0529 1 C5H7N3O2+ 141.0533 -2.4
  145.0631 1 C8H7N3+ 145.0634 -2.4
  154.0611 1 C6H8N3O2+ 154.0611 0.31
  156.0767 1 C6H10N3O2+ 156.0768 -0.4
  157.0479 1 C5H7N3O3+ 157.0482 -1.8
  172.0508 1 C9H6N3O+ 172.0505 1.46
  172.0744 1 C3H14N3O3S+ 172.075 -3.65
  173.0586 1 C9H7N3O+ 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
