ACCESSION: MSBNK-Eawag-EA024705
RECORD_TITLE: N4-Acetylsulfamethazine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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: splash10-05ai-2910000000-a9975d58792444e75218
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.67
68.0495 C4H6N+ 1 68.0495 0.06
79.0541 C6H7+ 1 79.0542 -2.23
81.0447 C4H5N2+ 1 81.0447 0.31
92.0495 C6H6N+ 1 92.0495 0.48
93.0335 C6H5O+ 1 93.0335 0.2
93.0573 C6H7N+ 1 93.0573 -0.22
94.0651 C6H8N+ 1 94.0651 0.05
95.0603 C5H7N2+ 1 95.0604 -0.47
96.0682 C5H8N2+ 1 96.0682 0.21
106.0652 C7H8N+ 1 106.0651 0.89
107.0601 C6H7N2+ 1 107.0604 -2.29
108.0444 C6H6NO+ 1 108.0444 0.46
122.0714 C6H8N3+ 1 122.0713 1.36
123.0791 C6H9N3+ 1 123.0791 0.34
124.087 C6H10N3+ 1 124.0869 0.45
125.0708 C6H9N2O+ 1 125.0709 -0.71
134.0601 C8H8NO+ 1 134.06 0.74
136.0757 C8H10NO+ 2 136.0757 -0.22
150.0556 C8H8NO2+ 1 150.055 4.3
156.0116 C6H6NO2S+ 1 156.0114 1.37
162.0659 C8H8N3O+ 1 162.0662 -2.09
186.0334 C6H8N3O2S+ 2 186.0332 1.43
196.0874 C12H10N3+ 3 196.0869 2.68
198.022 C8H8NO3S+ 2 198.0219 0.05
204.0436 C6H10N3O3S+ 3 204.0437 -0.68
212.1055 C12H12N4+ 1 212.1056 -0.74
213.1135 C12H13N4+ 1 213.1135 0.03
214.0983 C12H12N3O+ 2 214.0975 3.65
255.1241 C14H15N4O+ 1 255.124 0.17
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.0386 254775.9 417
68.0495 13006.4 21
79.0541 3517.6 5
81.0447 17691.2 28
92.0495 40269.3 65
93.0335 39351 64
93.0573 17383.4 28
94.0651 14158.5 23
95.0603 57514.7 94
96.0682 39504.9 64
106.0652 7807.3 12
107.0601 8344.3 13
108.0444 256453 420
122.0714 45047.5 73
123.0791 201635.7 330
124.087 373528.6 612
125.0708 22157.1 36
134.0601 609572.9 999
136.0757 19688 32
150.0556 4616.4 7
156.0116 27821.7 45
162.0659 21363.1 35
186.0334 120069.1 196
196.0874 5044.7 8
198.022 18024.5 29
204.0436 46894.4 76
212.1055 21612.4 35
213.1135 66931.7 109
214.0983 17137.3 28
255.1241 97305.1 159
//
