MassBank Record: EA017903



 Sulfadiazine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017903
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 179

CH$NAME: Sulfadiazine CH$NAME: 4-amino-N-(2-pyrimidinyl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10N4O2S CH$EXACT_MASS: 250.0524 CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2 CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: CHEBI 9328 CH$LINK: KEGG C07658 CH$LINK: PUBCHEM CID:5215 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5026
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0602 MS$FOCUSED_ION: PRECURSOR_M/Z 251.0597 MS$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$SPLASH: splash10-0pb9-3960000000-355dcad6c59ae9c75fb7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0384 C5H5+ 1 65.0386 -2.25 68.0493 C4H6N+ 1 68.0495 -2.29 92.0494 C6H6N+ 1 92.0495 -0.71 93.0574 C6H7N+ 1 93.0573 1.07 94.065 C6H8N+ 1 94.0651 -0.91 96.0555 C4H6N3+ 1 96.0556 -1.08 108.0443 C6H6NO+ 1 108.0444 -0.84 112.0338 C6H8S+ 1 112.0341 -2.79 156.0113 C6H6NO2S+ 1 156.0114 -0.68 158.0018 C4H4N3O2S+ 1 158.0019 -0.15 176.0121 C10N4+ 1 176.0117 2.23 185.0816 C10H9N4+ 1 185.0822 -2.88 233.0503 C10H9N4OS+ 1 233.0492 4.73 251.0595 C10H11N4O2S+ 1 251.0597 -1.01 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 65.0384 3322 9 68.0493 3837.3 10 92.0494 74443.1 203 93.0574 2836.4 7 94.065 41605.5 113 96.0555 47790.2 130 108.0443 117305.1 321 112.0338 2440.2 6 156.0113 318272.6 871 158.0018 33719.5 92 176.0121 3398.2 9 185.0816 10608.9 29 233.0503 4249.1 11 251.0595 364738.4 999 //