ACCESSION: EA024512
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 0.1
  58.029 1 C2H4NO+ 58.0287 4.82
  65.0386 1 C5H5+ 65.0386 0.51
  67.0291 1 C3H3N2+ 67.0291 -0.22
  69.0447 1 C3H5N2+ 69.0447 -0.36
  72.0446 1 C3H6NO+ 72.0444 3.19
  79.0542 1 C6H7+ 79.0542 -0.46
  81.0448 1 C4H5N2+ 81.0447 0.44
  82.0288 1 C4H4NO+ 82.0287 0.36
  84.0319 1 C3H4N2O+ 84.0318 0.43
  85.0395 1 C3H5N2O+ 85.0396 -1.17
  86.0238 1 C3H4NO2+ 86.0237 1.8
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0335 1 C6H5O+ 93.0335 -0.01
  93.0573 1 C6H7N+ 93.0573 -0.22
  94.065 1 C6H8N+ 94.0651 -1.44
  95.0242 1 C4H3N2O+ 95.024 2.53
  95.0478 1 C4H5N3+ 95.0478 -0.3
  96.0555 1 C4H6N3+ 96.0556 -0.87
  97.0636 1 C4H7N3+ 97.0634 1.66
  98.0477 1 C4H6N2O+ 98.0475 2.4
  98.0711 1 C4H8N3+ 98.0713 -1.67
  99.019 1 C3H3N2O2+ 99.0189 0.77
  99.0554 1 C4H7N2O+ 99.0553 0.61
  106.0652 1 C7H8N+ 106.0651 0.23
  108.0444 1 C6H6NO+ 108.0444 0.28
  109.0397 1 C5H5N2O+ 109.0396 0.65
  110.0349 1 C4H4N3O+ 110.0349 -0.07
  110.0601 1 C6H8NO+ 110.06 0.63
  111.0189 1 C4H3N2O2+ 111.0189 -0.12
  111.0555 1 C5H7N2O+ 111.0553 1.72
  116.0499 1 C8H6N+ 116.0495 3.92
  124.0505 1 C5H6N3O+ 124.0505 -0.23
  125.0584 1 C5H7N3O+ 125.0584 -0.03
  126.0662 1 C5H8N3O+ 126.0662 -0.22
  127.0379 1 C4H5N3O2+ 127.0376 2.38
  127.0502 1 C5H7N2O2+ 127.0502 -0.35
  134.06 1 C8H8NO+ 134.06 -0.15
  139.0375 1 C5H5N3O2+ 139.0376 -1.06
  140.0454 1 C5H6N3O2+ 140.0455 -0.02
  141.0532 1 C5H7N3O2+ 141.0533 -0.27
  145.0627 1 C8H7N3+ 145.0634 -4.89
  154.0611 1 C6H8N3O2+ 154.0611 0.31
  155.0689 1 C6H9N3O2+ 155.0689 0.01
  156.0767 1 C6H10N3O2+ 156.0768 -0.08
  157.0482 1 C5H7N3O3+ 157.0482 0.37
  162.0665 1 C8H8N3O+ 162.0662 2.05
  164.0705 1 C9H10NO2+ 164.0706 -0.82
  172.0504 1 C9H6N3O+ 172.0505 -0.8
  172.0749 1 C3H14N3O3S+ 172.075 -1.04
  173.0584 1 C9H7N3O+ 173.0584 0.04
  173.0816 1 C9H9N4+ 173.0822 -3.25
  230.0803 1 C5H16N3O5S+ 230.0805 -0.77
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.0447 2676.6 12
  58.029 1631.3 7
  65.0386 178302 808
  67.0291 11496.6 52
  69.0447 4946.2 22
  72.0446 2856.3 12
  79.0542 6737.1 30
  81.0448 8221.8 37
  82.0288 3756.4 17
  84.0319 6843.7 31
  85.0395 4912.1 22
  86.0238 2560.5 11
  92.0495 31406.8 142
  93.0335 13983.8 63
  93.0573 6755 30
  94.065 2264.4 10
  95.0242 2054.9 9
  95.0478 2377.1 10
  96.0555 7005.8 31
  97.0636 5198.3 23
  98.0477 2504.3 11
  98.0711 3645.3 16
  99.019 3827.2 17
  99.0554 7946.4 36
  106.0652 13219 59
  108.0444 115665.6 524
  109.0397 8157.3 36
  110.0349 30191.1 136
  110.0601 3594.2 16
  111.0189 3678.6 16
  111.0555 3733.4 16
  116.0499 2261.6 10
  124.0505 6247.6 28
  125.0584 29155.6 132
  126.0662 38629 175
  127.0379 2309.7 10
  127.0502 9985.1 45
  134.06 105998.6 480
  139.0375 2380.4 10
  140.0454 14351.8 65
  141.0532 19089.1 86
  145.0627 2276.5 10
  154.0611 220359.4 999
  155.0689 12924.2 58
  156.0767 57948.3 262
  157.0482 32337 146
  162.0665 2641.3 11
  164.0705 6651.3 30
  172.0504 5687.2 25
  172.0749 3508.4 15
  173.0584 48319.6 219
  173.0816 2472.8 11
  230.0803 3679.9 16
