ACCESSION: MSBNK-Eawag-EA024912
RECORD_TITLE: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; CE: 75%; 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 249

CH$NAME: N4-Acetylsulfathiazole
CH$NAME: N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁N₃O₃S₂
CH$EXACT_MASS: 297.0242
CH$SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
CH$IUPAC: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
CH$LINK: CAS 127-76-4
CH$LINK: PUBCHEM CID:67183
CH$LINK: INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60527
CH$LINK: COMPTOX DTXSID40891439

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 162.9914
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0315
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$SPLASH: splash10-0159-9800000000-08fc29cd4fd849951ec7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  92.0496 C6H6N+ 1 92.0495 1.35
  100.0087 C3H4N2S+ 1 100.009 -2.31
  101.0167 C3H5N2S+ 1 101.0168 -1.05
  108.0446 C6H6NO+ 1 108.0444 2.13
  134.06 C8H8NO+ 2 134.06 -0.52
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0386 13381.8 999
  92.0496 3063.1 228
  100.0087 3622 270
  101.0167 1912.2 142
  108.0446 3712.7 277
  134.06 6750.7 503
//