ACCESSION: MSBNK-Eawag-EA024704
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-05gr-0910000000-fa56a724d0eadb921a8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.51
80.0496 C5H6N+ 1 80.0495 1.93
81.0449 C4H5N2+ 1 81.0447 1.67
92.0496 C6H6N+ 1 92.0495 1.13
93.0336 C6H5O+ 1 93.0335 0.74
93.0574 C6H7N+ 1 93.0573 1.18
95.0602 C5H7N2+ 1 95.0604 -1.31
96.0681 C5H8N2+ 1 96.0682 -1.25
108.0444 C6H6NO+ 1 108.0444 0.46
118.0654 C8H8N+ 1 118.0651 2.07
122.0714 C6H8N3+ 1 122.0713 1.12
123.0791 C6H9N3+ 1 123.0791 0.42
124.087 C6H10N3+ 1 124.0869 0.61
134.0601 C8H8NO+ 1 134.06 0.74
136.0756 C8H10NO+ 2 136.0757 -0.3
150.0554 C8H8NO2+ 1 150.055 2.7
156.0114 C6H6NO2S+ 1 156.0114 0.03
162.0662 C8H8N3O+ 1 162.0662 0.13
186.0332 C6H8N3O2S+ 2 186.0332 0.19
198.0219 C8H8NO3S+ 2 198.0219 -0.05
204.0438 C6H10N3O3S+ 3 204.0437 0.55
213.1133 C12H13N4+ 1 213.1135 -0.58
255.124 C14H15N4O+ 1 255.124 -0.03
321.1019 C14H17N4O3S+ 1 321.1016 1.1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0386 60423.2 101
80.0496 3650.9 6
81.0449 7118.2 11
92.0496 13834.5 23
93.0336 33543.1 56
93.0574 8525.2 14
95.0602 18592 31
96.0681 6556.1 11
108.0444 241507.6 406
118.0654 12633.2 21
122.0714 23513.6 39
123.0791 126975 213
124.087 426287.9 717
134.0601 593882.4 999
136.0756 52085.2 87
150.0554 17980.2 30
156.0114 42995.6 72
162.0662 73203.4 123
186.0332 408305.1 686
198.0219 176935.4 297
204.0438 157692.5 265
213.1133 26893.7 45
255.124 258474.4 434
321.1019 203478 342
//
