ACCESSION: MSBNK-Eawag-EA024501
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 35%; 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$LINK: CHEMSPIDER
147099
CH$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 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: splash10-0abi-0973000000-ce0cdd2472583863b265
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0444 C6H6NO+ 1 108.0444 0.55
116.049 C8H6N+ 2 116.0495 -3.67
118.0654 C8H8N+ 1 118.0651 2.32
127.0504 C5H7N2O2+ 1 127.0502 1.23
134.0601 C8H8NO+ 1 134.06 0.59
136.0756 C8H10NO+ 2 136.0757 -0.96
141.0531 C5H7N3O2+ 1 141.0533 -1.05
142.061 C5H8N3O2+ 1 142.0611 -0.87
148.0758 C9H10NO+ 1 148.0757 0.81
150.0547 C8H8NO2+ 2 150.055 -1.43
154.0614 C6H8N3O2+ 1 154.0611 1.86
155.0689 C6H9N3O2+ 1 155.0689 -0.31
156.077 C6H10N3O2+ 1 156.0768 1.58
164.0708 C9H10NO2+ 1 164.0706 1.25
170.0557 C6H8N3O3+ 1 170.056 -1.69
198.0221 C8H8NO3S+ 2 198.0219 0.7
212.0377 C9H10NO3S+ 1 212.0376 0.66
218.0231 C6H8N3O4S+ 3 218.023 0.54
245.1044 C12H13N4O2+ 2 245.1033 4.4
257.1035 C13H13N4O2+ 1 257.1033 0.58
272.0903 C13H12N4O3+ 1 272.0904 -0.41
286.1055 C14H14N4O3+ 1 286.106 -1.96
287.1141 C14H15N4O3+ 1 287.1139 0.92
311.0815 C12H15N4O4S+ 2 311.0809 2.15
312.0663 C12H14N3O5S+ 1 312.0649 4.52
321.0653 C13H13N4O4S+ 1 321.0652 0.4
335.0809 C14H15N4O4S+ 1 335.0809 0.2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
108.0444 54696.1 94
116.049 3652.3 6
118.0654 5703.1 9
127.0504 10984.7 19
134.0601 73340 127
136.0756 3653.4 6
141.0531 12340.7 21
142.061 3744 6
148.0758 15396 26
150.0547 14294.3 24
154.0614 21171.7 36
155.0689 28499 49
156.077 575857.8 999
164.0708 41497.4 71
170.0557 13119.8 22
198.0221 354880.5 615
212.0377 68403.9 118
218.0231 206420 358
245.1044 4327.9 7
257.1035 178237.8 309
272.0903 7462 12
286.1055 3512.3 6
287.1141 575540.2 998
311.0815 16775.9 29
312.0663 3894.3 6
321.0653 482576.9 837
335.0809 20853.6 36
//
