ACCESSION: EA024710
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; 45%; 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 45 % (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 0.21
  81.0448 1 C4H5N2+ 81.0447 1.3
  92.0496 1 C6H6N+ 92.0495 1.79
  93.0335 1 C6H5O+ 93.0335 -0.23
  93.0574 1 C6H7N+ 93.0573 0.85
  94.0652 1 C6H8N+ 94.0651 0.26
  95.0604 1 C5H7N2+ 95.0604 -0.05
  96.0682 1 C5H8N2+ 96.0682 0
  108.0444 1 C6H6NO+ 108.0444 0.37
  118.0651 1 C8H8N+ 118.0651 0.12
  122.0713 1 C6H8N3+ 122.0713 0.05
  123.0791 1 C6H9N3+ 123.0791 0.25
  124.087 1 C6H10N3+ 124.0869 0.45
  125.0709 1 C6H9N2O+ 125.0709 -0.63
  134.0601 1 C8H8NO+ 134.06 0.52
  136.0757 1 C8H10NO+ 136.0757 0.22
  150.055 1 C8H8NO2+ 150.055 0.5
  156.0115 1 C6H6NO2S+ 156.0114 0.54
  162.0662 1 C8H8N3O+ 162.0662 0.2
  186.0332 1 C6H8N3O2S+ 186.0332 0.3
  198.022 1 C8H8NO3S+ 198.0219 0.15
  204.0437 1 C6H10N3O3S+ 204.0437 -0.19
  213.1134 1 C12H13N4+ 213.1135 -0.2
  214.0973 1 C12H12N3O+ 214.0975 -0.74
  255.124 1 C14H15N4O+ 255.124 -0.07
  321.1015 1 C14H17N4O3S+ 321.1016 -0.4
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0386 35440.5 99
  81.0448 2884.2 8
  92.0496 8251.8 23
  93.0335 20640.1 57
  93.0574 5090.7 14
  94.0652 6233.8 17
  95.0604 10474.6 29
  96.0682 4700.2 13
  108.0444 147539.5 413
  118.0651 9578.1 26
  122.0713 15460.4 43
  123.0791 92097.5 258
  124.087 267752.4 750
  125.0709 2867.4 8
  134.0601 356224.6 999
  136.0757 34356.6 96
  150.055 14284.9 40
  156.0115 22998.7 64
  162.0662 35963.2 100
  186.0332 258577.5 725
  198.022 109969 308
  204.0437 99989.5 280
  213.1134 13637 38
  214.0973 6334.1 17
  255.124 153913.9 431
  321.1015 115124.5 322
