ACCESSION: MSBNK-Eawag-EA024751
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 60219
CH$LINK: COMPTOX DTXSID50142848

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.0879
MS$FOCUSED_ION: PRECURSOR_M/Z 319.087
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-0910000000-4dbae6cc63471d6f6dfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0505 C6H6N- 1 92.0506 -0.46
  106.0411 C5H4N3- 1 106.0411 0.28
  122.0725 C6H8N3- 1 122.0724 0.81
  134.0614 C8H8NO- 1 134.0611 2.03
  164.0829 C8H10N3O- 1 164.0829 -0.46
  171.0933 C11H11N2- 1 171.0928 3.14
  255.1249 C14H15N4O- 1 255.1251 -0.96
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  92.0505 117527 28
  106.0411 131125.1 31
  122.0725 179340 43
  134.0614 4156328.3 999
  164.0829 419835.6 100
  171.0933 11152.7 2
  184.0185 216228.7501 51
  239.1301 653007.2684 156
  255.1249 312022.5 74
//