ACCESSION: MSBNK-Eawag-EA024712
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 75%; 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 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 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 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: splash10-060s-7910000000-f0fabde0232359c86bc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.36
68.0495 C4H6N+ 1 68.0495 0.06
78.0338 C5H4N+ 1 78.0338 -0.07
79.0541 C6H7+ 1 79.0542 -1.22
80.0493 C5H6N+ 1 80.0495 -2.69
81.0447 C4H5N2+ 1 81.0447 -0.06
83.0605 C4H7N2+ 1 83.0604 0.91
92.0495 C6H6N+ 1 92.0495 -0.06
93.0335 C6H5O+ 1 93.0335 0.2
93.0573 C6H7N+ 1 93.0573 0.1
94.0651 C6H8N+ 1 94.0651 -0.27
95.0604 C5H7N2+ 1 95.0604 0.06
96.0682 C5H8N2+ 1 96.0682 0.21
106.065 C7H8N+ 1 106.0651 -0.71
107.0603 C6H7N2+ 1 107.0604 -0.42
108.0444 C6H6NO+ 1 108.0444 0.09
110.0601 C6H8NO+ 1 110.06 0.91
122.0713 C6H8N3+ 1 122.0713 -0.11
123.0791 C6H9N3+ 1 123.0791 0.01
124.0869 C6H10N3+ 1 124.0869 0.05
125.0708 C6H9N2O+ 1 125.0709 -0.71
134.06 C8H8NO+ 2 134.06 -0.15
156.0114 C6H6NO2S+ 1 156.0114 -0.1
186.0333 C6H8N3O2S+ 2 186.0332 0.79
196.0873 C12H10N3+ 3 196.0869 2.07
198.0901 C11H10N4+ 2 198.09 0.67
204.0437 C6H10N3O3S+ 3 204.0437 -0.39
212.1056 C12H12N4+ 1 212.1056 -0.37
213.1135 C12H13N4+ 1 213.1135 -0.06
214.0977 C12H12N3O+ 1 214.0975 0.94
255.1238 C14H15N4O+ 1 255.124 -0.93
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0386 194935.8 999
68.0495 7598.7 38
78.0338 2216.6 11
79.0541 4481.9 22
80.0493 5433.4 27
81.0447 12248.6 62
83.0605 4909.2 25
92.0495 38521 197
93.0335 17804.8 91
93.0573 9820.4 50
94.0651 11378.1 58
95.0604 42317.2 216
96.0682 62129.5 318
106.065 12655.3 64
107.0603 7577.7 38
108.0444 107667.3 551
110.0601 4279.9 21
122.0713 7467.4 38
123.0791 61853.3 316
124.0869 146497.9 750
125.0708 10686.2 54
134.06 127187.3 651
156.0114 2357.1 12
186.0333 9773.6 50
196.0873 4518.6 23
198.0901 1914.7 9
204.0437 2258.7 11
212.1056 18869.9 96
213.1135 26833.9 137
214.0977 7859.5 40
255.1238 4628.6 23
//
