ACCESSION: EA024712
RECORD_TITLE: N4-Acetylsulfamethazine; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$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)}
  65.0386 1 C5H5+ 65.0386 0.36
  68.0495 1 C4H6N+ 68.0495 0.06
  78.0338 1 C5H4N+ 78.0338 -0.07
  79.0541 1 C6H7+ 79.0542 -1.22
  80.0493 1 C5H6N+ 80.0495 -2.69
  81.0447 1 C4H5N2+ 81.0447 -0.06
  83.0605 1 C4H7N2+ 83.0604 0.91
  92.0495 1 C6H6N+ 92.0495 -0.06
  93.0335 1 C6H5O+ 93.0335 0.2
  93.0573 1 C6H7N+ 93.0573 0.1
  94.0651 1 C6H8N+ 94.0651 -0.27
  95.0604 1 C5H7N2+ 95.0604 0.06
  96.0682 1 C5H8N2+ 96.0682 0.21
  106.065 1 C7H8N+ 106.0651 -0.71
  107.0603 1 C6H7N2+ 107.0604 -0.42
  108.0444 1 C6H6NO+ 108.0444 0.09
  110.0601 1 C6H8NO+ 110.06 0.91
  122.0713 1 C6H8N3+ 122.0713 -0.11
  123.0791 1 C6H9N3+ 123.0791 0.01
  124.0869 1 C6H10N3+ 124.0869 0.05
  125.0708 1 C6H9N2O+ 125.0709 -0.71
  134.06 1 C8H8NO+ 134.06 -0.15
  156.0114 1 C6H6NO2S+ 156.0114 -0.1
  186.0333 1 C6H8N3O2S+ 186.0332 0.79
  196.0873 1 C12H10N3+ 196.0869 2.07
  198.0901 1 C11H10N4+ 198.09 0.67
  204.0437 1 C6H10N3O3S+ 204.0437 -0.39
  212.1056 1 C12H12N4+ 212.1056 -0.37
  213.1135 1 C12H13N4+ 213.1135 -0.06
  214.0977 1 C12H12N3O+ 214.0975 0.94
  255.1238 1 C14H15N4O+ 255.124 -0.93
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0386 194935.8 999
  68.0495 7598.7 38
  78.0338 2216.6 11
  79.0541 4481.9 22
  80.0493 5433.4 27
  81.0447 12248.6 62
  83.0605 4909.2 25
  92.0495 38521 197
  93.0335 17804.8 91
  93.0573 9820.4 50
  94.0651 11378.1 58
  95.0604 42317.2 216
  96.0682 62129.5 318
  106.065 12655.3 64
  107.0603 7577.7 38
  108.0444 107667.3 551
  110.0601 4279.9 21
  122.0713 7467.4 38
  123.0791 61853.3 316
  124.0869 146497.9 750
  125.0708 10686.2 54
  134.06 127187.3 651
  156.0114 2357.1 12
  186.0333 9773.6 50
  196.0873 4518.6 23
  198.0901 1914.7 9
  204.0437 2258.7 11
  212.1056 18869.9 96
  213.1135 26833.9 137
  214.0977 7859.5 40
  255.1238 4628.6 23
