ACCESSION: MSBNK-Eawag-EA024711
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-05ai-2910000000-1d1ec796f39aaa6748aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.36
68.0495 C4H6N+ 1 68.0495 0.06
80.0495 C5H6N+ 1 80.0495 -0.07
81.0447 C4H5N2+ 1 81.0447 0.31
92.0495 C6H6N+ 1 92.0495 0.16
93.0335 C6H5O+ 1 93.0335 0.42
93.0574 C6H7N+ 1 93.0573 1.5
94.0651 C6H8N+ 1 94.0651 -0.38
95.0604 C5H7N2+ 1 95.0604 -0.05
96.0682 C5H8N2+ 1 96.0682 0
105.045 C6H5N2+ 1 105.0447 2.81
106.0651 C7H8N+ 1 106.0651 -0.15
107.0603 C6H7N2+ 1 107.0604 -0.7
108.0444 C6H6NO+ 1 108.0444 0.37
116.0577 C4H8N2O2+ 1 116.058 -2.4
118.0655 C8H8N+ 1 118.0651 3
122.0713 C6H8N3+ 1 122.0713 0.3
123.0791 C6H9N3+ 1 123.0791 0.17
124.087 C6H10N3+ 1 124.0869 0.37
125.0709 C6H9N2O+ 1 125.0709 0.09
134.0601 C8H8NO+ 1 134.06 0.45
136.0756 C8H10NO+ 2 136.0757 -0.66
150.055 C8H8NO2+ 1 150.055 0.17
156.0112 C6H6NO2S+ 1 156.0114 -0.81
162.0661 C8H8N3O+ 1 162.0662 -0.54
186.0332 C6H8N3O2S+ 2 186.0332 0.03
198.0219 C8H8NO3S+ 2 198.0219 -0.05
204.0437 C6H10N3O3S+ 3 204.0437 -0.04
212.1055 C12H12N4+ 1 212.1056 -0.46
213.1134 C12H13N4+ 1 213.1135 -0.15
214.0974 C12H12N3O+ 1 214.0975 -0.27
255.1239 C14H15N4O+ 1 255.124 -0.46
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0386 126494.1 347
68.0495 7021.5 19
80.0495 2590.1 7
81.0447 8163.8 22
92.0495 22743.7 62
93.0335 23424.9 64
93.0574 9170.8 25
94.0651 9411.9 25
95.0604 34346.9 94
96.0682 18820.5 51
105.045 2751.3 7
106.0651 7084.7 19
107.0603 2300.5 6
108.0444 144904.8 398
116.0577 1569 4
118.0655 3689.3 10
122.0713 26816.7 73
123.0791 119272 327
124.087 197857.4 543
125.0709 8842.4 24
134.0601 363522.1 999
136.0756 9983.5 27
150.055 3070.7 8
156.0112 16432.7 45
162.0661 11365.9 31
186.0332 63751.3 175
198.0219 10918.6 30
204.0437 32465.3 89
212.1055 14197.9 39
213.1134 36186.3 99
214.0974 9298.6 25
255.1239 62547.8 171
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