MassBank Record: UF408804



 Sulfapyridine; 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: UF408804
RECORD_TITLE: Sulfapyridine; 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 4088

CH$NAME: Sulfapyridine CH$NAME: 4-Amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H11N3O2S CH$EXACT_MASS: 249.0572 CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: CHEBI 132842 CH$LINK: KEGG D02434 CH$LINK: PUBCHEM CID:5336 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5145
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.653 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 MS$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: splash10-1z10000000-4653688bc5b5c91f5a27 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0496 C6H6N+ 1 92.0495 0.91 93.0448 C5H5N2+ 1 93.0447 0.62 95.0605 C5H7N2+ 1 95.0604 1.19 108.0445 C6H6NO+ 1 108.0444 1.18 156.0116 C6H6NO2S+ 1 156.0114 1.44 157.0068 C5H5N2O2S+ 1 157.0066 1.21 184.0872 C11H10N3+ 1 184.0869 1.68 186.103 C11H12N3+ 1 186.1026 2.1 232.0543 C11H10N3OS+ 1 232.0539 1.79 250.0651 C11H12N3O2S+ 1 250.0645 2.44 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 92.0496 39588.4 53 93.0448 1403.5 1 95.0605 21182.4 28 108.0445 93945.6 125 156.0116 744994.6 999 157.0068 71154 95 184.0872 457361.5 613 186.103 3253 4 232.0543 37836.6 50 250.0651 9179.5 12 //