MassBank Record: EA024506



 N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024506
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 75%; 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 245

CH$NAME: N4-Acetylsulfadimethoxine CH$NAME: N-[4-[(4,6-dimethoxy-2-pyrimidinyl)sulfamoyl]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16N4O5S CH$EXACT_MASS: 352.0841 CH$SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC CH$IUPAC: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) CH$LINK: CAS 24341-30-8 CH$LINK: PUBCHEM CID:168167 CH$LINK: INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 147099
AC$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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.0926 MS$FOCUSED_ION: PRECURSOR_M/Z 353.0914 MS$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$SPLASH: splash10-1000-3900000000-adc06178e221539613da PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 2.04 58.0288 C2H4NO+ 1 58.0287 1.89 65.0386 C5H5+ 1 65.0386 -0.1 67.0292 C3H3N2+ 1 67.0291 1.13 68.0129 C3H2NO+ 1 68.0131 -2.35 68.0368 C3H4N2+ 1 68.0369 -1.9 79.0543 C6H7+ 1 79.0542 1.56 81.0446 C4H5N2+ 1 81.0447 -1.04 84.0319 C3H4N2O+ 1 84.0318 1.5 86.0233 C3H4NO2+ 1 86.0237 -4.47 92.0495 C6H6N+ 1 92.0495 0.05 93.0334 C6H5O+ 1 93.0335 -0.66 93.0576 C6H7N+ 1 93.0573 2.79 96.0558 C4H6N3+ 1 96.0556 1.32 99.0552 C4H7N2O+ 1 99.0553 -1.3 106.065 C7H8N+ 1 106.0651 -1.47 108.0444 C6H6NO+ 1 108.0444 -0.28 109.0395 C5H5N2O+ 1 109.0396 -1 110.0348 C4H4N3O+ 1 110.0349 -0.44 110.0603 C6H8NO+ 1 110.06 2.63 111.0557 C5H7N2O+ 1 111.0553 3.7 124.0508 C5H6N3O+ 1 124.0505 1.95 125.0584 C5H7N3O+ 1 125.0584 0.21 126.0661 C5H8N3O+ 1 126.0662 -1.02 127.0505 C5H7N2O2+ 1 127.0502 2.02 134.06 C8H8NO+ 2 134.06 -0.45 140.0454 C5H6N3O2+ 1 140.0455 -0.52 141.0532 C5H7N3O2+ 1 141.0533 -0.62 154.0611 C6H8N3O2+ 1 154.0611 -0.02 155.0689 C6H9N3O2+ 1 155.0689 -0.05 156.0767 C6H10N3O2+ 1 156.0768 -0.66 157.0482 C5H7N3O3+ 1 157.0482 0.05 172.0501 C9H6N3O+ 1 172.0505 -2.61 172.0756 C3H14N3O3S+ 3 172.075 3.26 173.0584 C9H7N3O+ 2 173.0584 0.04 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 56.0496 4862.6 14 58.0288 6319.3 18 65.0386 291884.3 854 67.0292 14837.6 43 68.0129 7526.5 22 68.0368 3618 10 79.0543 7527.4 22 81.0446 12178.9 35 84.0319 8919.2 26 86.0233 5567.2 16 92.0495 63968.1 187 93.0334 20960.2 61 93.0576 8186.9 23 96.0558 14267.5 41 99.0552 6917.6 20 106.065 21948.2 64 108.0444 178409.6 522 109.0395 12657.8 37 110.0348 45967.4 134 110.0603 6507.8 19 111.0557 5495.9 16 124.0508 7408.5 21 125.0584 46533.6 136 126.0661 63096.3 184 127.0505 15256.7 44 134.06 161514.7 472 140.0454 30102.8 88 141.0532 24865 72 154.0611 341220.6 999 155.0689 17319.4 50 156.0767 87635.4 256 157.0482 53491.8 156 172.0501 8015.4 23 172.0756 4284.3 12 173.0584 79958.6 234 //