ACCESSION: MSBNK-Eawag-EA024509
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$LINK: CHEMSPIDER
147099
CH$LINK: COMPTOX
DTXSID90891444
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0udi-0319000000-06264327614c9973f81d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.21
92.0494 C6H6N+ 1 92.0495 -0.28
93.0336 C6H5O+ 1 93.0335 0.63
108.0444 C6H6NO+ 1 108.0444 0.28
134.06 C8H8NO+ 2 134.06 -0.08
136.0754 C8H10NO+ 2 136.0757 -1.99
148.0759 C9H10NO+ 1 148.0757 1.69
150.0552 C8H8NO2+ 1 150.055 1.5
154.0612 C6H8N3O2+ 1 154.0611 0.7
155.0689 C6H9N3O2+ 1 155.0689 0.08
156.0768 C6H10N3O2+ 1 156.0768 0.11
162.0662 C8H8N3O+ 2 162.0662 0.2
164.0708 C9H10NO2+ 1 164.0706 1.25
170.056 C6H8N3O3+ 1 170.056 -0.22
198.022 C8H8NO3S+ 2 198.0219 0.35
212.0377 C9H10NO3S+ 1 212.0376 0.47
218.0231 C6H8N3O4S+ 3 218.023 0.4
245.1036 C12H13N4O2+ 2 245.1033 1.26
257.1037 C13H13N4O2+ 1 257.1033 1.35
287.1138 C14H15N4O3+ 1 287.1139 -0.09
321.0653 C13H13N4O4S+ 1 321.0652 0.4
353.0918 C14H17N4O5S+ 1 353.0914 1.08
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0386 3920 3
92.0494 1888.5 1
93.0336 3244.6 2
108.0444 41235.4 31
134.06 66370.6 51
136.0754 4001 3
148.0759 4062.8 3
150.0552 12302 9
154.0612 17294.9 13
155.0689 72524.4 56
156.0768 167423.2 129
162.0662 18215 14
164.0708 8775 6
170.056 5883.1 4
198.022 117730.3 91
212.0377 11700.8 9
218.0231 45582.7 35
245.1036 3007.3 2
257.1037 11431.3 8
287.1138 103129.8 79
321.0653 29771 23
353.0918 1292146.1 999
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