ACCESSION: MSBNK-Eawag-EA024505
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0pc0-1900000000-7e523b0d5aaaf6ae5d7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.82
81.0445 C4H5N2+ 1 81.0447 -3.26
84.032 C3H4N2O+ 1 84.0318 2.45
86.0238 C3H4NO2+ 1 86.0237 2.04
92.0495 C6H6N+ 1 92.0495 0.81
93.0336 C6H5O+ 1 93.0335 1.28
93.0574 C6H7N+ 1 93.0573 1.5
96.0557 C4H6N3+ 1 96.0556 0.38
106.0654 C7H8N+ 1 106.0651 2.4
108.0445 C6H6NO+ 1 108.0444 0.74
109.0391 C5H5N2O+ 1 109.0396 -4.76
110.0349 C4H4N3O+ 1 110.0349 0.02
116.0494 C8H6N+ 1 116.0495 -0.57
124.0214 C6H6NS+ 1 124.0215 -1.02
125.0584 C5H7N3O+ 1 125.0584 0.45
126.0662 C5H8N3O+ 1 126.0662 -0.07
127.0503 C5H7N2O2+ 1 127.0502 0.6
134.0601 C8H8NO+ 1 134.06 0.82
139.0382 C5H5N3O2+ 1 139.0376 4.12
140.0455 C5H6N3O2+ 1 140.0455 0.62
141.0531 C5H7N3O2+ 1 141.0533 -1.26
148.0752 C9H10NO+ 2 148.0757 -3.31
154.0612 C6H8N3O2+ 1 154.0611 0.82
155.069 C6H9N3O2+ 1 155.0689 0.14
156.0114 C6H6NO2S+ 1 156.0114 0.48
156.0769 C6H10N3O2+ 1 156.0768 0.69
157.0483 C5H7N3O3+ 1 157.0482 0.56
162.0665 C8H8N3O+ 2 162.0662 1.99
164.0708 C9H10NO2+ 1 164.0706 1.13
173.0584 C9H7N3O+ 2 173.0584 0.39
198.022 C8H8NO3S+ 2 198.0219 0.35
215.0685 C11H9N3O2+ 1 215.0689 -1.8
218.0231 C6H8N3O4S+ 3 218.023 0.67
230.0803 C5H16N3O5S+ 3 230.0805 -1.03
245.1037 C12H13N4O2+ 2 245.1033 1.71
272.091 C13H12N4O3+ 1 272.0904 2.16
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0386 184766.9 419
81.0445 6342.6 14
84.032 4044.1 9
86.0238 4240.2 9
92.0495 28872.8 65
93.0336 31724.4 72
93.0574 8529.8 19
96.0557 3971.2 9
106.0654 8278.2 18
108.0445 202767.7 460
109.0391 6733.6 15
110.0349 14176.9 32
116.0494 4395.5 9
124.0214 5470.2 12
125.0584 56963.9 129
126.0662 59421.6 134
127.0503 36785.9 83
134.0601 439883.3 999
139.0382 4348.7 9
140.0455 33060.8 75
141.0531 16508.6 37
148.0752 5025.2 11
154.0612 398942.1 906
155.069 110838.1 251
156.0114 15564.5 35
156.0769 233257.4 529
157.0483 53380.3 121
162.0665 17714.2 40
164.0708 18231.1 41
173.0584 66540.8 151
198.022 11015.2 25
215.0685 25752.6 58
218.0231 11915.3 27
230.0803 29649.5 67
245.1037 12962.6 29
272.091 5007.1 11
//
