ACCESSION: MSBNK-Eawag-EA024701
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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: splash10-000i-0910000000-1074729f237df47e5782
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0603 C5H7N2+ 1 95.0604 -1.1
107.0603 C6H7N2+ 1 107.0604 -0.51
108.0445 C6H6NO+ 1 108.0444 0.65
116.0577 C4H8N2O2+ 1 116.058 -3.18
118.0652 C8H8N+ 1 118.0651 0.21
122.0713 C6H8N3+ 1 122.0713 -0.19
124.0869 C6H10N3+ 1 124.0869 -0.03
134.06 C8H8NO+ 2 134.06 0.07
136.0758 C8H10NO+ 1 136.0757 0.66
150.0547 C8H8NO2+ 1 150.055 -1.77
156.0112 C6H6NO2S+ 1 156.0114 -0.93
162.0662 C8H8N3O+ 1 162.0662 -0.17
186.0334 C6H8N3O2S+ 2 186.0332 1.11
198.022 C8H8NO3S+ 2 198.0219 0.1
204.0438 C6H10N3O3S+ 3 204.0437 0.3
241.1451 C14H17N4+ 1 241.1448 1.48
255.1239 C14H15N4O+ 1 255.124 -0.66
279.0906 C12H15N4O2S+ 1 279.091 -1.34
303.0912 C14H15N4O2S+ 1 303.091 0.48
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
95.0603 13443.9 8
107.0603 10160.9 6
108.0445 62243.3 38
116.0577 2723.1 1
118.0652 151015.5 94
122.0713 37956.9 23
124.0869 109111.1 68
134.06 90064.9 56
136.0758 73069.6 45
150.0547 12603.1 7
156.0112 8599.5 5
162.0662 8542.5 5
186.0334 1602747.3 999
198.022 436337.6 271
204.0438 262449.5 163
241.1451 15426.6 9
255.1239 227923.3 142
279.0906 21264 13
303.0912 41277 25
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