ACCESSION: EA024706
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; 75%; 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 247
CH$NAME: N4-Acetylsulfamethazine
CH$NAME: N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N4O3S
CH$EXACT_MASS: 320.0943
CH$SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
CH$IUPAC: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
CH$LINK: CAS 100-90-3
CH$LINK: PUBCHEM CID:66855
CH$LINK: INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60219
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1016
MS$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)}
  54.0337 1 C3H4N+ 54.0338 -3.25
  65.0386 1 C5H5+ 65.0386 0.51
  68.0494 1 C4H6N+ 68.0495 -0.38
  79.0542 1 C6H7+ 79.0542 -0.59
  80.0495 1 C5H6N+ 80.0495 0.55
  81.0448 1 C4H5N2+ 81.0447 0.56
  82.0653 1 C5H8N+ 82.0651 2.12
  83.0606 1 C4H7N2+ 83.0604 2.35
  92.0495 1 C6H6N+ 92.0495 0.37
  93.0335 1 C6H5O+ 93.0335 0.31
  93.0571 1 C6H7N+ 93.0573 -1.83
  94.0652 1 C6H8N+ 94.0651 1.22
  95.0604 1 C5H7N2+ 95.0604 0.16
  96.0682 1 C5H8N2+ 96.0682 0.11
  106.0652 1 C7H8N+ 106.0651 0.89
  107.0607 1 C6H7N2+ 107.0604 3.41
  108.0444 1 C6H6NO+ 108.0444 0
  110.0601 1 C6H8NO+ 110.06 0.27
  122.0712 1 C6H8N3+ 122.0713 -0.93
  123.0791 1 C6H9N3+ 123.0791 0.42
  124.0869 1 C6H10N3+ 124.0869 0.13
  125.0712 1 C6H9N2O+ 125.0709 1.68
  134.0601 1 C8H8NO+ 134.06 0.15
  156.0117 1 C6H6NO2S+ 156.0114 2.33
  186.0329 1 C6H8N3O2S+ 186.0332 -1.63
  196.0861 1 C12H10N3+ 196.0869 -4.35
  198.0891 1 C11H10N4+ 198.09 -4.33
  204.0436 1 C6H10N3O3S+ 204.0437 -0.78
  212.1055 1 C12H12N4+ 212.1056 -0.65
  213.1135 1 C12H13N4+ 213.1135 -0.01
  214.0974 1 C12H12N3O+ 214.0975 -0.41
  255.1245 1 C14H15N4O+ 255.124 2.01
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  54.0337 3445.3 9
  65.0386 346561.9 999
  68.0494 13292.3 38
  79.0542 10309.2 29
  80.0495 7646.5 22
  81.0448 17871.1 51
  82.0653 6119.2 17
  83.0606 8762.9 25
  92.0495 75535.8 217
  93.0335 27848.9 80
  93.0571 16796.2 48
  94.0652 17321.4 49
  95.0604 86627.7 249
  96.0682 102571.8 295
  106.0652 25663.6 73
  107.0607 12581.4 36
  108.0444 213306.1 614
  110.0601 7423 21
  122.0712 24903 71
  123.0791 135333.8 390
  124.0869 264991.9 763
  125.0712 18788.9 54
  134.0601 258492.9 745
  156.0117 7084.9 20
  186.0329 17363.3 50
  196.0861 9627 27
  198.0891 6324.4 18
  204.0436 5703.9 16
  212.1055 35577.9 102
  213.1135 68291.3 196
  214.0974 12944.2 37
  255.1245 12764.9 36
