ACCESSION: MSBNK-Eawag-EA024707
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-01ba-9600000000-abdb886957cd11171725
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
66.0336 C4H4N+ 1 66.0338 -3.87
68.0494 C4H6N+ 1 68.0495 -0.67
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 -0.58
79.0544 C6H7+ 1 79.0542 1.81
80.0495 C5H6N+ 1 80.0495 -0.07
81.0447 C4H5N2+ 1 81.0447 0.07
82.0649 C5H8N+ 1 82.0651 -2.99
83.0602 C4H7N2+ 1 83.0604 -1.62
92.0494 C6H6N+ 1 92.0495 -0.5
93.0335 C6H5O+ 1 93.0335 0.09
93.0573 C6H7N+ 1 93.0573 0.32
94.0652 C6H8N+ 1 94.0651 0.68
95.0603 C5H7N2+ 1 95.0604 -0.89
96.0681 C5H8N2+ 1 96.0682 -0.73
105.0449 C6H5N2+ 1 105.0447 1.57
106.065 C7H8N+ 1 106.0651 -0.81
107.0602 C6H7N2+ 1 107.0604 -1.16
108.0443 C6H6NO+ 1 108.0444 -0.56
110.0598 C6H8NO+ 1 110.06 -1.73
123.0791 C6H9N3+ 1 123.0791 -0.31
124.0868 C6H10N3+ 1 124.0869 -0.59
125.0709 C6H9N2O+ 1 125.0709 0.01
134.06 C8H8NO+ 2 134.06 -0.6
196.0868 C12H10N3+ 2 196.0869 -0.78
198.0903 C11H10N4+ 2 198.09 1.32
211.0976 C12H11N4+ 2 211.0978 -1.1
212.1053 C12H12N4+ 1 212.1056 -1.55
213.1133 C12H13N4+ 1 213.1135 -1
214.0974 C12H12N3O+ 1 214.0975 -0.32
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0386 343644.4 999
66.0336 8260.1 24
68.0494 13930.5 40
77.0385 10682.9 31
78.0338 8243.1 23
79.0544 17607.3 51
80.0495 25259.1 73
81.0447 10003.2 29
82.0649 13254.3 38
83.0602 12076.9 35
92.0494 86254.2 250
93.0335 12082.8 35
93.0573 18223.2 52
94.0652 17690.9 51
95.0603 80888 235
96.0681 123482.5 358
105.0449 8738.7 25
106.065 26282.3 76
107.0602 20878.6 60
108.0443 156266.8 454
110.0598 13763 40
123.0791 54397.3 158
124.0868 159967.6 465
125.0709 26979.9 78
134.06 59237.8 172
196.0868 13596.2 39
198.0903 9495.1 27
211.0976 4642.6 13
212.1053 15153.8 44
213.1133 24977.8 72
214.0974 4795.7 13
//
