ACCESSION: MSBNK-Eawag-EA024710
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-05gr-0910000000-a686ea78d77ee3399f77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.21
81.0448 C4H5N2+ 1 81.0447 1.3
92.0496 C6H6N+ 1 92.0495 1.79
93.0335 C6H5O+ 1 93.0335 -0.23
93.0574 C6H7N+ 1 93.0573 0.85
94.0652 C6H8N+ 1 94.0651 0.26
95.0604 C5H7N2+ 1 95.0604 -0.05
96.0682 C5H8N2+ 1 96.0682 0
108.0444 C6H6NO+ 1 108.0444 0.37
118.0651 C8H8N+ 1 118.0651 0.12
122.0713 C6H8N3+ 1 122.0713 0.05
123.0791 C6H9N3+ 1 123.0791 0.25
124.087 C6H10N3+ 1 124.0869 0.45
125.0709 C6H9N2O+ 1 125.0709 -0.63
134.0601 C8H8NO+ 1 134.06 0.52
136.0757 C8H10NO+ 1 136.0757 0.22
150.055 C8H8NO2+ 1 150.055 0.5
156.0115 C6H6NO2S+ 1 156.0114 0.54
162.0662 C8H8N3O+ 1 162.0662 0.2
186.0332 C6H8N3O2S+ 2 186.0332 0.3
198.022 C8H8NO3S+ 2 198.0219 0.15
204.0437 C6H10N3O3S+ 3 204.0437 -0.19
213.1134 C12H13N4+ 1 213.1135 -0.2
214.0973 C12H12N3O+ 1 214.0975 -0.74
255.124 C14H15N4O+ 1 255.124 -0.07
321.1015 C14H17N4O3S+ 1 321.1016 -0.4
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0386 35440.5 99
81.0448 2884.2 8
92.0496 8251.8 23
93.0335 20640.1 57
93.0574 5090.7 14
94.0652 6233.8 17
95.0604 10474.6 29
96.0682 4700.2 13
108.0444 147539.5 413
118.0651 9578.1 26
122.0713 15460.4 43
123.0791 92097.5 258
124.087 267752.4 750
125.0709 2867.4 8
134.0601 356224.6 999
136.0757 34356.6 96
150.055 14284.9 40
156.0115 22998.7 64
162.0662 35963.2 100
186.0332 258577.5 725
198.022 109969 308
204.0437 99989.5 280
213.1134 13637 38
214.0973 6334.1 17
255.124 153913.9 431
321.1015 115124.5 322
//
