ACCESSION: MSBNK-Eawag-EA024713
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-01ba-9500000000-b41885a5cc38bfd3c57e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.29
65.0386 C5H5+ 1 65.0386 0.51
66.0338 C4H4N+ 1 66.0338 0.07
68.0495 C4H6N+ 1 68.0495 0.51
77.0386 C6H5+ 1 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 0.31
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.05
81.0447 C4H5N2+ 1 81.0447 -0.67
82.0651 C5H8N+ 1 82.0651 -0.31
83.0603 C4H7N2+ 1 83.0604 -0.78
92.0495 C6H6N+ 1 92.0495 -0.06
93.0335 C6H5O+ 1 93.0335 -0.12
93.0573 C6H7N+ 1 93.0573 0.1
94.0651 C6H8N+ 1 94.0651 -0.17
95.0604 C5H7N2+ 1 95.0604 -0.05
96.0682 C5H8N2+ 1 96.0682 0
105.0447 C6H5N2+ 1 105.0447 -0.42
106.0651 C7H8N+ 1 106.0651 -0.24
107.0604 C6H7N2+ 1 107.0604 -0.14
108.0444 C6H6NO+ 1 108.0444 0
110.06 C6H8NO+ 1 110.06 -0.09
122.0713 C6H8N3+ 1 122.0713 0.3
123.0791 C6H9N3+ 1 123.0791 -0.15
124.0869 C6H10N3+ 1 124.0869 -0.03
125.0709 C6H9N2O+ 1 125.0709 -0.07
134.06 C8H8NO+ 2 134.06 -0.45
196.0868 C12H10N3+ 2 196.0869 -0.84
198.0898 C11H10N4+ 2 198.09 -0.85
211.098 C12H11N4+ 2 211.0978 0.79
212.1057 C12H12N4+ 1 212.1056 0.43
213.1134 C12H13N4+ 1 213.1135 -0.44
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
54.0338 1680.1 10
65.0386 160994.9 999
66.0338 2765.5 17
68.0495 2649.3 16
77.0386 4217.7 26
78.0339 4491.8 27
79.0542 7691.2 47
80.0495 8846.2 54
81.0447 2374.2 14
82.0651 4827.2 29
83.0603 4755 29
92.0495 40865.6 253
93.0335 5076.5 31
93.0573 7275.5 45
94.0651 6715.9 41
95.0604 38449.9 238
96.0682 60510.5 375
105.0447 2725.3 16
106.0651 11780.4 73
107.0604 9939.2 61
108.0444 70661.7 438
110.06 5708.3 35
122.0713 3534.6 21
123.0791 21883.6 135
124.0869 69424 430
125.0709 10885.9 67
134.06 21304 132
196.0868 5843.6 36
198.0898 3333.9 20
211.098 1512.4 9
212.1057 9044.8 56
213.1134 7495.7 46
//
