MassBank Record: UF411754



 Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411754
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4117

CH$NAME: Acetyl-sulfamethoxazole CH$NAME: N-[4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H13N3O4S CH$EXACT_MASS: 295.0627 CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: CHEBI 31169 CH$LINK: KEGG D01601 CH$LINK: PUBCHEM CID:65280 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 58771
AC$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 NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.127 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9994 MS$FOCUSED_ION: PRECURSOR_M/Z 294.0554 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z00000000-dafe8db52ffd9aba90db PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0612 C8H8NO- 1 134.0611 0.44 198.023 C8H8NO3S- 1 198.023 -0.1 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 134.0612 25006.4 26 198.023 943580.1 999 //