ACCESSION: MSBNK-Eawag-EA024706
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 75%; 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 247
CH$NAME: N4-Acetylsulfamethazine
CH$NAME: N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N4O3S
CH$EXACT_MASS: 320.0943
CH$SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C
CH$IUPAC: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
CH$LINK: CAS
100-90-3
CH$LINK: PUBCHEM
CID:66855
CH$LINK: INCHIKEY
LJKAKWDUZRJNPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
60219
CH$LINK: COMPTOX
DTXSID50142848
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1016
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: splash10-060r-6910000000-b14a8c76b7fef7e40f85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0337 C3H4N+ 1 54.0338 -3.25
65.0386 C5H5+ 1 65.0386 0.51
68.0494 C4H6N+ 1 68.0495 -0.38
79.0542 C6H7+ 1 79.0542 -0.59
80.0495 C5H6N+ 1 80.0495 0.55
81.0448 C4H5N2+ 1 81.0447 0.56
82.0653 C5H8N+ 1 82.0651 2.12
83.0606 C4H7N2+ 1 83.0604 2.35
92.0495 C6H6N+ 1 92.0495 0.37
93.0335 C6H5O+ 1 93.0335 0.31
93.0571 C6H7N+ 1 93.0573 -1.83
94.0652 C6H8N+ 1 94.0651 1.22
95.0604 C5H7N2+ 1 95.0604 0.16
96.0682 C5H8N2+ 1 96.0682 0.11
106.0652 C7H8N+ 1 106.0651 0.89
107.0607 C6H7N2+ 1 107.0604 3.41
108.0444 C6H6NO+ 1 108.0444 0
110.0601 C6H8NO+ 1 110.06 0.27
122.0712 C6H8N3+ 1 122.0713 -0.93
123.0791 C6H9N3+ 1 123.0791 0.42
124.0869 C6H10N3+ 1 124.0869 0.13
125.0712 C6H9N2O+ 1 125.0709 1.68
134.0601 C8H8NO+ 1 134.06 0.15
156.0117 C6H6NO2S+ 1 156.0114 2.33
186.0329 C6H8N3O2S+ 1 186.0332 -1.63
196.0861 C12H10N3+ 1 196.0869 -4.35
198.0891 C11H10N4+ 1 198.09 -4.33
204.0436 C6H10N3O3S+ 3 204.0437 -0.78
212.1055 C12H12N4+ 1 212.1056 -0.65
213.1135 C12H13N4+ 1 213.1135 -0.01
214.0974 C12H12N3O+ 1 214.0975 -0.41
255.1245 C14H15N4O+ 1 255.124 2.01
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
54.0337 3445.3 9
65.0386 346561.9 999
68.0494 13292.3 38
79.0542 10309.2 29
80.0495 7646.5 22
81.0448 17871.1 51
82.0653 6119.2 17
83.0606 8762.9 25
92.0495 75535.8 217
93.0335 27848.9 80
93.0571 16796.2 48
94.0652 17321.4 49
95.0604 86627.7 249
96.0682 102571.8 295
106.0652 25663.6 73
107.0607 12581.4 36
108.0444 213306.1 614
110.0601 7423 21
122.0712 24903 71
123.0791 135333.8 390
124.0869 264991.9 763
125.0712 18788.9 54
134.0601 258492.9 745
156.0117 7084.9 20
186.0329 17363.3 50
196.0861 9627 27
198.0891 6324.4 18
204.0436 5703.9 16
212.1055 35577.9 102
213.1135 68291.3 196
214.0974 12944.2 37
255.1245 12764.9 36
//
