ACCESSION: MSBNK-Eawag-EA024510
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0a59-0910000000-2777d337de39467c2d94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.13
92.0495 C6H6N+ 1 92.0495 0.59
93.0336 C6H5O+ 1 93.0335 0.95
93.0573 C6H7N+ 1 93.0573 -0.22
108.0445 C6H6NO+ 1 108.0444 1.29
116.0498 C8H6N+ 1 116.0495 2.54
124.0222 H4N4O4+ 1 124.0227 -3.76
125.0585 C5H7N3O+ 1 125.0584 0.93
126.0663 C5H8N3O+ 1 126.0662 1.28
127.0504 C5H7N2O2+ 1 127.0502 1.23
133.0524 C8H7NO+ 1 133.0522 1.61
134.0602 C8H8NO+ 1 134.06 1.34
136.0757 C8H10NO+ 2 136.0757 -0.22
140.0456 C5H6N3O2+ 1 140.0455 0.84
142.0611 C5H8N3O2+ 1 142.0611 0.05
148.0757 C9H10NO+ 2 148.0757 0.27
150.055 C8H8NO2+ 2 150.055 0.3
154.0613 C6H8N3O2+ 1 154.0611 1.28
155.0691 C6H9N3O2+ 1 155.0689 1.17
156.0115 C6H6NO2S+ 1 156.0114 0.54
156.0769 C6H10N3O2+ 1 156.0768 1.2
157.0482 C5H7N3O3+ 1 157.0482 -0.21
159.0554 C9H7N2O+ 3 159.0553 0.38
162.0664 C8H8N3O+ 2 162.0662 1.06
164.0707 C9H10NO2+ 2 164.0706 0.76
170.0558 C6H8N3O3+ 1 170.056 -1.1
173.0586 C9H7N3O+ 2 173.0584 1.6
198.0221 C8H8NO3S+ 2 198.0219 0.96
212.0377 C9H10NO3S+ 1 212.0376 0.75
215.0692 C11H9N3O2+ 2 215.0689 1.22
218.0232 C6H8N3O4S+ 3 218.023 0.99
230.08 C11H10N4O2+ 3 230.0798 0.84
245.1035 C12H13N4O2+ 2 245.1033 0.85
257.1034 C13H13N4O2+ 1 257.1033 0.42
272.0909 C13H12N4O3+ 1 272.0904 1.79
287.1141 C14H15N4O3+ 1 287.1139 0.95
321.0651 C13H13N4O4S+ 1 321.0652 -0.26
353.092 C14H17N4O5S+ 1 353.0914 1.57
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0387 36342 97
92.0495 6890.5 18
93.0336 22891.3 61
93.0573 5559.4 14
108.0445 154198 412
116.0498 4209.1 11
124.0222 3898.1 10
125.0585 19875 53
126.0663 21838.7 58
127.0504 19977.6 53
133.0524 3219.2 8
134.0602 373782.2 999
136.0757 4877.8 13
140.0456 12079.1 32
142.0611 2534.9 6
148.0757 7895.8 21
150.055 9585.5 25
154.0613 183400.3 490
155.0691 248593.9 664
156.0115 22914.6 61
156.0769 281834.2 753
157.0482 15005.6 40
159.0554 6239.4 16
162.0664 40141.5 107
164.0707 23961.7 64
170.0558 8143.3 21
173.0586 10615.2 28
198.0221 102657.7 274
212.0377 6613.2 17
215.0692 33429.8 89
218.0232 61593.4 164
230.08 9262.6 24
245.1035 19543.4 52
257.1034 10039.6 26
272.0909 12847.5 34
287.1141 116136.9 310
321.0651 12260.2 32
353.092 90747.3 242
//
