MassBank Record: EA018354



 Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018354
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; 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 183

CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N4O4S CH$EXACT_MASS: 310.0736 CH$SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: CHEBI 32161 CH$LINK: KEGG D01142 CH$LINK: PUBCHEM CID:5323 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5132
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 309.0653 MS$FOCUSED_ION: PRECURSOR_M/Z 309.0663 MS$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$SPLASH: splash10-0a4i-2429000000-29cebf2b6eb7f0d6fa3d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0146 C3HN2- 1 65.0145 1.67 65.9985 C3NO- 1 65.9985 -0.56 66.0098 C2N3- 1 66.0098 0.45 122.0363 C5H4N3O- 1 122.036 2.91 124.0148 C4H2N3O2- 1 124.0152 -3.55 130.0535 C8H6N2- 2 130.0536 -1.44 131.0487 C7H5N3- 1 131.0489 -1.8 131.0618 C8H7N2- 2 131.0615 2.89 144.0574 C8H6N3- 3 144.0567 4.72 154.0616 C6H8N3O2- 1 154.0622 -4.02 171.0233 C6H7N2O2S- 1 171.0234 -0.66 173.0596 C9H7N3O- 2 173.0595 0.63 174.0673 C9H8N3O- 1 174.0673 0.2 195.023 C8H7N2O2S- 1 195.0234 -1.7 199.0619 C10H7N4O- 1 199.0625 -3.04 215.0572 C10H7N4O2- 1 215.0574 -1.3 229.0722 C11H9N4O2- 1 229.0731 -3.84 230.0807 C11H10N4O2- 1 230.0809 -1.1 309.0662 C12H13N4O4S- 1 309.0663 -0.35 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 65.0146 8086.2 35 65.9985 5876.1 26 66.0098 51867.2 229 122.0363 13917.6 61 124.0148 5936.7 26 130.0535 5169.4 22 131.0487 4723.2 20 131.0618 7960 35 144.0574 4430.2 19 154.0616 17022.8 75 171.0233 12273.4 54 173.0596 4217.8 18 174.0673 16114.9 71 195.023 17528.4 77 199.0619 13411.8 59 215.0572 26677.5 118 229.0722 18107.7 80 230.0807 27894.4 123 309.0662 225659.8 999 //