ACCESSION: MSBNK-Eawag-EA024714
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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-0910000000-87aaac995da1ad6f40a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0604 C5H7N2+ 1 95.0604 0.69
107.0603 C6H7N2+ 1 107.0604 -0.32
108.0444 C6H6NO+ 1 108.0444 -0.28
118.0651 C8H8N+ 1 118.0651 -0.13
122.0712 C6H8N3+ 1 122.0713 -0.44
124.0869 C6H10N3+ 1 124.0869 0.05
134.06 C8H8NO+ 2 134.06 -0.45
136.0756 C8H10NO+ 2 136.0757 -0.3
150.0549 C8H8NO2+ 1 150.055 -0.3
156.0115 C6H6NO2S+ 1 156.0114 0.8
162.0662 C8H8N3O+ 1 162.0662 0.01
186.0333 C6H8N3O2S+ 2 186.0332 0.68
198.0219 C8H8NO3S+ 2 198.0219 -0.15
204.0437 C6H10N3O3S+ 3 204.0437 -0.43
241.1449 C14H17N4+ 1 241.1448 0.44
255.1239 C14H15N4O+ 1 255.124 -0.54
279.0909 C12H15N4O2S+ 1 279.091 -0.55
303.0907 C14H15N4O2S+ 1 303.091 -1.07
321.1019 C14H17N4O3S+ 1 321.1016 0.97
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
95.0604 4921.1 7
107.0603 2161.4 3
108.0444 19975.1 31
118.0651 53623.7 85
122.0712 14470.4 23
124.0869 48211.5 77
134.06 26961.5 43
136.0756 25066.6 40
150.0549 3654.4 5
156.0115 5828.6 9
162.0662 2746 4
186.0333 623677.6 999
198.0219 165315 264
204.0437 89568.7 143
241.1449 4613.4 7
255.1239 86177.6 138
279.0909 5263.3 8
303.0907 14587.3 23
321.1019 3173.6 5
//
