ACCESSION: EA024513
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  56.0495 1 C3H6N+ 56.0495 -0.1
  57.0447 1 C2H5N2+ 57.0447 -0.08
  58.0287 1 C2H4NO+ 58.0287 0
  65.0386 1 C5H5+ 65.0386 0.67
  67.0291 1 C3H3N2+ 67.0291 0.08
  68.0131 1 C3H2NO+ 68.0131 0.73
  68.0369 1 C3H4N2+ 68.0369 -0.58
  69.0448 1 C3H5N2+ 69.0447 0.8
  72.0444 1 C3H6NO+ 72.0444 -0.14
  77.0386 1 C6H5+ 77.0386 0.17
  78.0339 1 C5H4N+ 78.0338 0.44
  79.0542 1 C6H7+ 79.0542 0.3
  80.0495 1 C5H6N+ 80.0495 0.43
  81.0447 1 C4H5N2+ 81.0447 0.07
  82.0288 1 C4H4NO+ 82.0287 0.61
  84.0318 1 C3H4N2O+ 84.0318 -0.29
  85.0396 1 C3H5N2O+ 85.0396 0.13
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0335 1 C6H5O+ 93.0335 -0.23
  93.0573 1 C6H7N+ 93.0573 -0.33
  94.065 1 C6H8N+ 94.0651 -1.44
  95.024 1 C4H3N2O+ 95.024 0.22
  95.0479 1 C4H5N3+ 95.0478 0.65
  96.0556 1 C4H6N3+ 96.0556 0.17
  97.0634 1 C4H7N3+ 97.0634 -0.4
  98.0476 1 C4H6N2O+ 98.0475 1.08
  98.0713 1 C4H8N3+ 98.0713 0.47
  99.0553 1 C4H7N2O+ 99.0553 0.01
  106.0651 1 C7H8N+ 106.0651 -0.15
  108.0444 1 C6H6NO+ 108.0444 0.28
  109.0397 1 C5H5N2O+ 109.0396 0.37
  110.0349 1 C4H4N3O+ 110.0349 0.38
  110.0602 1 C6H8NO+ 110.06 1.09
  111.019 1 C4H3N2O2+ 111.0189 1.23
  111.0553 1 C5H7N2O+ 111.0553 0.46
  113.0346 1 C4H5N2O2+ 113.0346 0.76
  124.0506 1 C5H6N3O+ 124.0505 0.09
  125.0584 1 C5H7N3O+ 125.0584 0.45
  126.0662 1 C5H8N3O+ 126.0662 0.41
  127.0374 1 C4H5N3O2+ 127.0376 -1.79
  127.0502 1 C5H7N2O2+ 127.0502 -0.11
  134.06 1 C8H8NO+ 134.06 0
  140.0454 1 C5H6N3O2+ 140.0455 -0.31
  141.0532 1 C5H7N3O2+ 141.0533 -0.62
  145.0635 1 C8H7N3+ 145.0634 0.63
  154.0612 1 C6H8N3O2+ 154.0611 0.37
  156.0769 1 C6H10N3O2+ 156.0768 0.81
  157.0482 1 C5H7N3O3+ 157.0482 0.11
  164.071 1 C9H10NO2+ 164.0706 2.65
  172.0506 1 C9H6N3O+ 172.0505 0.36
  173.0584 1 C9H7N3O+ 173.0584 0.1
  173.083 1 C9H9N4+ 173.0822 4.95
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.0495 3423.9 22
  57.0447 1842 12
  58.0287 2025 13
  65.0386 149294.9 999
  67.0291 18601 124
  68.0131 6470.6 43
  68.0369 1884.1 12
  69.0448 4993.7 33
  72.0444 4415.5 29
  77.0386 2138.2 14
  78.0339 2679.2 17
  79.0542 8387.2 56
  80.0495 6969.1 46
  81.0447 15389.1 102
  82.0288 7347.8 49
  84.0318 4508.2 30
  85.0396 3149.9 21
  92.0495 33798.3 226
  93.0335 4470.5 29
  93.0573 4465.3 29
  94.065 1858.6 12
  95.024 3638.4 24
  95.0479 7324.8 49
  96.0556 4004.4 26
  97.0634 3471.1 23
  98.0476 2466.1 16
  98.0713 8353.8 55
  99.0553 7662.4 51
  106.0651 12019.6 80
  108.0444 71834.5 480
  109.0397 13297.9 88
  110.0349 40896.6 273
  110.0602 4581.6 30
  111.019 2371.9 15
  111.0553 9424 63
  113.0346 5845.9 39
  124.0506 6470.5 43
  125.0584 11734.5 78
  126.0662 26468 177
  127.0374 2268.5 15
  127.0502 3380.7 22
  134.06 17855.6 119
  140.0454 7221.6 48
  141.0532 9496.5 63
  145.0635 4114.2 27
  154.0612 113371 758
  156.0769 15113.5 101
  157.0482 10091.5 67
  164.071 1280.4 8
  172.0506 7472.8 50
  173.0584 16974.5 113
  173.083 1414.3 9
