ACCESSION: EA024705
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  65.0386 1 C5H5+ 65.0386 0.67
  68.0495 1 C4H6N+ 68.0495 0.06
  79.0541 1 C6H7+ 79.0542 -2.23
  81.0447 1 C4H5N2+ 81.0447 0.31
  92.0495 1 C6H6N+ 92.0495 0.48
  93.0335 1 C6H5O+ 93.0335 0.2
  93.0573 1 C6H7N+ 93.0573 -0.22
  94.0651 1 C6H8N+ 94.0651 0.05
  95.0603 1 C5H7N2+ 95.0604 -0.47
  96.0682 1 C5H8N2+ 96.0682 0.21
  106.0652 1 C7H8N+ 106.0651 0.89
  107.0601 1 C6H7N2+ 107.0604 -2.29
  108.0444 1 C6H6NO+ 108.0444 0.46
  122.0714 1 C6H8N3+ 122.0713 1.36
  123.0791 1 C6H9N3+ 123.0791 0.34
  124.087 1 C6H10N3+ 124.0869 0.45
  125.0708 1 C6H9N2O+ 125.0709 -0.71
  134.0601 1 C8H8NO+ 134.06 0.74
  136.0757 1 C8H10NO+ 136.0757 -0.22
  150.0556 1 C8H8NO2+ 150.055 4.3
  156.0116 1 C6H6NO2S+ 156.0114 1.37
  162.0659 1 C8H8N3O+ 162.0662 -2.09
  186.0334 1 C6H8N3O2S+ 186.0332 1.43
  196.0874 1 C12H10N3+ 196.0869 2.68
  198.022 1 C8H8NO3S+ 198.0219 0.05
  204.0436 1 C6H10N3O3S+ 204.0437 -0.68
  212.1055 1 C12H12N4+ 212.1056 -0.74
  213.1135 1 C12H13N4+ 213.1135 0.03
  214.0983 1 C12H12N3O+ 214.0975 3.65
  255.1241 1 C14H15N4O+ 255.124 0.17
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0386 254775.9 417
  68.0495 13006.4 21
  79.0541 3517.6 5
  81.0447 17691.2 28
  92.0495 40269.3 65
  93.0335 39351 64
  93.0573 17383.4 28
  94.0651 14158.5 23
  95.0603 57514.7 94
  96.0682 39504.9 64
  106.0652 7807.3 12
  107.0601 8344.3 13
  108.0444 256453 420
  122.0714 45047.5 73
  123.0791 201635.7 330
  124.087 373528.6 612
  125.0708 22157.1 36
  134.0601 609572.9 999
  136.0757 19688 32
  150.0556 4616.4 7
  156.0116 27821.7 45
  162.0659 21363.1 35
  186.0334 120069.1 196
  196.0874 5044.7 8
  198.022 18024.5 29
  204.0436 46894.4 76
  212.1055 21612.4 35
  213.1135 66931.7 109
  214.0983 17137.3 28
  255.1241 97305.1 159
