ACCESSION: EA024701
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  95.0603 1 C5H7N2+ 95.0604 -1.1
  107.0603 1 C6H7N2+ 107.0604 -0.51
  108.0445 1 C6H6NO+ 108.0444 0.65
  116.0577 1 C4H8N2O2+ 116.058 -3.18
  118.0652 1 C8H8N+ 118.0651 0.21
  122.0713 1 C6H8N3+ 122.0713 -0.19
  124.0869 1 C6H10N3+ 124.0869 -0.03
  134.06 1 C8H8NO+ 134.06 0.07
  136.0758 1 C8H10NO+ 136.0757 0.66
  150.0547 1 C8H8NO2+ 150.055 -1.77
  156.0112 1 C6H6NO2S+ 156.0114 -0.93
  162.0662 1 C8H8N3O+ 162.0662 -0.17
  186.0334 1 C6H8N3O2S+ 186.0332 1.11
  198.022 1 C8H8NO3S+ 198.0219 0.1
  204.0438 1 C6H10N3O3S+ 204.0437 0.3
  241.1451 1 C14H17N4+ 241.1448 1.48
  255.1239 1 C14H15N4O+ 255.124 -0.66
  279.0906 1 C12H15N4O2S+ 279.091 -1.34
  303.0912 1 C14H15N4O2S+ 303.091 0.48
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  95.0603 13443.9 8
  107.0603 10160.9 6
  108.0445 62243.3 38
  116.0577 2723.1 1
  118.0652 151015.5 94
  122.0713 37956.9 23
  124.0869 109111.1 68
  134.06 90064.9 56
  136.0758 73069.6 45
  150.0547 12603.1 7
  156.0112 8599.5 5
  162.0662 8542.5 5
  186.0334 1602747.3 999
  198.022 436337.6 271
  204.0438 262449.5 163
  241.1451 15426.6 9
  255.1239 227923.3 142
  279.0906 21264 13
  303.0912 41277 25
