ACCESSION: EA024704
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; 45%; 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 45 % (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 0.51
  80.0496 1 C5H6N+ 80.0495 1.93
  81.0449 1 C4H5N2+ 81.0447 1.67
  92.0496 1 C6H6N+ 92.0495 1.13
  93.0336 1 C6H5O+ 93.0335 0.74
  93.0574 1 C6H7N+ 93.0573 1.18
  95.0602 1 C5H7N2+ 95.0604 -1.31
  96.0681 1 C5H8N2+ 96.0682 -1.25
  108.0444 1 C6H6NO+ 108.0444 0.46
  118.0654 1 C8H8N+ 118.0651 2.07
  122.0714 1 C6H8N3+ 122.0713 1.12
  123.0791 1 C6H9N3+ 123.0791 0.42
  124.087 1 C6H10N3+ 124.0869 0.61
  134.0601 1 C8H8NO+ 134.06 0.74
  136.0756 1 C8H10NO+ 136.0757 -0.3
  150.0554 1 C8H8NO2+ 150.055 2.7
  156.0114 1 C6H6NO2S+ 156.0114 0.03
  162.0662 1 C8H8N3O+ 162.0662 0.13
  186.0332 1 C6H8N3O2S+ 186.0332 0.19
  198.0219 1 C8H8NO3S+ 198.0219 -0.05
  204.0438 1 C6H10N3O3S+ 204.0437 0.55
  213.1133 1 C12H13N4+ 213.1135 -0.58
  255.124 1 C14H15N4O+ 255.124 -0.03
  321.1019 1 C14H17N4O3S+ 321.1016 1.1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0386 60423.2 101
  80.0496 3650.9 6
  81.0449 7118.2 11
  92.0496 13834.5 23
  93.0336 33543.1 56
  93.0574 8525.2 14
  95.0602 18592 31
  96.0681 6556.1 11
  108.0444 241507.6 406
  118.0654 12633.2 21
  122.0714 23513.6 39
  123.0791 126975 213
  124.087 426287.9 717
  134.0601 593882.4 999
  136.0756 52085.2 87
  150.0554 17980.2 30
  156.0114 42995.6 72
  162.0662 73203.4 123
  186.0332 408305.1 686
  198.0219 176935.4 297
  204.0438 157692.5 265
  213.1133 26893.7 45
  255.124 258474.4 434
  321.1019 203478 342
