ACCESSION: EA024903
RECORD_TITLE: N4-Acetylsulfathiazole; LC-ESI-ITFT; MS2; 30%; 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 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$LINK: CHEMSPIDER 60527
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  101.0163 1 C3H5N2S+ 101.0168 -4.91
  108.0445 1 C6H6NO+ 108.0444 0.74
  134.0601 1 C8H8NO+ 134.06 0.37
  162.0668 1 C8H8N3O+ 162.0662 3.71
  198.0216 1 C8H8NO3S+ 198.0219 -1.52
  298.0311 1 C11H12N3O3S2+ 298.0315 -1.31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  101.0163 3695 98
  108.0445 10324 274
  134.0601 12268.3 326
  162.0668 4669.1 124
  198.0216 31416.7 836
  298.0311 37531.4 999
