ACCESSION: MSBNK-Eawag-EA024811
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 248

CH$NAME: N4-Acetylsulfadiazine
CH$NAME: N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₄O₃S
CH$EXACT_MASS: 292.0630
CH$SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
CH$IUPAC: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
CH$LINK: CAS 127-74-2
CH$LINK: PUBCHEM CID:64952
CH$LINK: INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58478
CH$LINK: COMPTOX DTXSID00155362

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 293.0713
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0703
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$SPLASH: splash10-001i-4900000000-cd6d9ee50b0325af577d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.05
  92.0494 C6H6N+ 1 92.0495 -0.71
  93.0335 C6H5O+ 1 93.0335 -0.12
  93.0572 C6H7N+ 1 93.0573 -0.97
  94.0651 C6H8N+ 1 94.0651 0.05
  96.0557 C4H6N3+ 1 96.0556 0.38
  106.0655 C7H8N+ 1 106.0651 3.43
  108.0444 C6H6NO+ 1 108.0444 0.37
  134.06 C8H8NO+ 2 134.06 0
  136.076 C8H10NO+ 1 136.0757 1.91
  156.0114 C6H6NO2S+ 1 156.0114 0.28
  158.0022 C4H4N3O2S+ 2 158.0019 1.94
  162.0663 C8H8N3O+ 1 162.0662 1
  185.0823 C10H9N4+ 1 185.0822 0.63
  198.0219 C8H8NO3S+ 1 198.0219 -0.46
  227.0924 C12H11N4O+ 1 227.0927 -1.53
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 39759.3 346
  92.0494 6884.5 60
  93.0335 9270.3 80
  93.0572 2322.6 20
  94.0651 5768.8 50
  96.0557 25992.4 226
  106.0655 2933.1 25
  108.0444 42954.4 374
  134.06 114593.1 999
  136.076 4888.4 42
  156.0114 4322.8 37
  158.0022 4306.4 37
  162.0663 4644.7 40
  185.0823 9251.1 80
  198.0219 4095.1 35
  227.0924 5438.9 47
//