ACCESSION: EA024714
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; 35%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  95.0604 1 C5H7N2+ 95.0604 0.69
  107.0603 1 C6H7N2+ 107.0604 -0.32
  108.0444 1 C6H6NO+ 108.0444 -0.28
  118.0651 1 C8H8N+ 118.0651 -0.13
  122.0712 1 C6H8N3+ 122.0713 -0.44
  124.0869 1 C6H10N3+ 124.0869 0.05
  134.06 1 C8H8NO+ 134.06 -0.45
  136.0756 1 C8H10NO+ 136.0757 -0.3
  150.0549 1 C8H8NO2+ 150.055 -0.3
  156.0115 1 C6H6NO2S+ 156.0114 0.8
  162.0662 1 C8H8N3O+ 162.0662 0.01
  186.0333 1 C6H8N3O2S+ 186.0332 0.68
  198.0219 1 C8H8NO3S+ 198.0219 -0.15
  204.0437 1 C6H10N3O3S+ 204.0437 -0.43
  241.1449 1 C14H17N4+ 241.1448 0.44
  255.1239 1 C14H15N4O+ 255.124 -0.54
  279.0909 1 C12H15N4O2S+ 279.091 -0.55
  303.0907 1 C14H15N4O2S+ 303.091 -1.07
  321.1019 1 C14H17N4O3S+ 321.1016 0.97
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  95.0604 4921.1 7
  107.0603 2161.4 3
  108.0444 19975.1 31
  118.0651 53623.7 85
  122.0712 14470.4 23
  124.0869 48211.5 77
  134.06 26961.5 43
  136.0756 25066.6 40
  150.0549 3654.4 5
  156.0115 5828.6 9
  162.0662 2746 4
  186.0333 623677.6 999
  198.0219 165315 264
  204.0437 89568.7 143
  241.1449 4613.4 7
  255.1239 86177.6 138
  279.0909 5263.3 8
  303.0907 14587.3 23
  321.1019 3173.6 5
