MassBank Record: UF408801



 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: UF408801
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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$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: splash10-0a4l-5900000000-c36697c8e5b4522ccfc5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0495 C6H6N+ 1 92.0495 0.67 93.0444 C5H5N2+ 1 93.0447 -3.57 93.0574 C6H7N+ 1 93.0573 1.24 94.0525 C5H6N2+ 1 94.0525 -0.19 95.0604 C5H7N2+ 1 95.0604 0.63 108.0445 C6H6NO+ 1 108.0444 0.61 110.0602 C6H8NO+ 1 110.06 1.58 156.0116 C6H6NO2S+ 1 156.0114 1.54 157.0068 C5H5N2O2S+ 1 157.0066 1.41 184.0872 C11H10N3+ 1 184.0869 1.43 250.065 C11H12N3O2S+ 1 250.0645 2.08 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 92.0495 72510.2 804 93.0444 2184.1 24 93.0574 5509.2 61 94.0525 6535.4 72 95.0604 38648.5 429 108.0445 89989.5 999 110.0602 2375.2 26 156.0116 53309.9 591 157.0068 7437.2 82 184.0872 42965.6 476 250.065 3185.7 35 //