ACCESSION: MSBNK-Eawag-EA024514
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0abj-0973000000-ae9d4e4f88c592053bfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0444 C6H6NO+ 1 108.0444 -0.09
116.0495 C8H6N+ 1 116.0495 0.38
118.0651 C8H8N+ 1 118.0651 -0.47
124.0217 C6H6NS+ 1 124.0215 1.4
127.0502 C5H7N2O2+ 1 127.0502 -0.11
133.0524 C8H7NO+ 1 133.0522 1.39
134.06 C8H8NO+ 2 134.06 -0.38
140.0454 C5H6N3O2+ 1 140.0455 -0.38
141.0532 C5H7N3O2+ 1 141.0533 -0.62
142.0613 C5H8N3O2+ 1 142.0611 1.25
148.0756 C9H10NO+ 2 148.0757 -0.68
150.055 C8H8NO2+ 2 150.055 0.03
154.0611 C6H8N3O2+ 1 154.0611 -0.08
155.0689 C6H9N3O2+ 1 155.0689 0.01
156.0769 C6H10N3O2+ 1 156.0768 0.69
159.055 C9H7N2O+ 2 159.0553 -1.63
164.0706 C9H10NO2+ 2 164.0706 -0.21
170.0561 C6H8N3O3+ 1 170.056 0.66
198.022 C8H8NO3S+ 2 198.0219 0.15
212.0375 C9H10NO3S+ 1 212.0376 -0.43
215.0694 C11H9N3O2+ 3 215.0689 2.01
218.023 C6H8N3O4S+ 3 218.023 -0.15
245.1033 C12H13N4O2+ 1 245.1033 0.03
257.1032 C13H13N4O2+ 1 257.1033 -0.44
272.0897 C13H12N4O3+ 1 272.0904 -2.65
286.1053 C14H14N4O3+ 1 286.106 -2.52
287.1139 C14H15N4O3+ 1 287.1139 0.15
311.0806 C12H15N4O4S+ 1 311.0809 -0.75
312.0643 C12H14N3O5S+ 1 312.0649 -1.76
321.0652 C13H13N4O4S+ 1 321.0652 -0.1
335.0807 C14H15N4O4S+ 1 335.0809 -0.57
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
108.0444 32581.5 98
116.0495 2054.1 6
118.0651 2918.3 8
124.0217 1312 3
127.0502 7363.4 22
133.0524 1944.6 5
134.06 41931.3 126
140.0454 2067.2 6
141.0532 2842 8
142.0613 1783.2 5
148.0756 8164.9 24
150.055 7355.3 22
154.0611 11620.6 35
155.0689 18218.8 55
156.0769 330120.9 999
159.055 2086.8 6
164.0706 19804.2 59
170.0561 6740.5 20
198.022 221442.3 670
212.0375 34440.7 104
215.0694 1608.5 4
218.023 116175.7 351
245.1033 2478.2 7
257.1032 104767.7 317
272.0897 2424 7
286.1053 2501.4 7
287.1139 329003.6 995
311.0806 8932.2 27
312.0643 2776.5 8
321.0652 278939.3 844
335.0807 12112.5 36
//
