ACCESSION: MSBNK-Eawag-EA018111
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; 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 181
CH$NAME: Sulfamethazine
CH$NAME: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CH$NAME: 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14N4O2S
CH$EXACT_MASS: 278.0837
CH$SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS
57-68-1
CH$LINK: KEGG
D02436
CH$LINK: PUBCHEM
CID:5327
CH$LINK: INCHIKEY
ASWVTGNCAZCNNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5136
CH$LINK: COMPTOX
DTXSID6021290
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 3.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.0918
MS$FOCUSED_ION: PRECURSOR_M/Z 279.091
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: splash10-0abc-3900000000-330131b76908d2b6ec6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
68.0495 C4H6N+ 1 68.0495 -0.08
80.0494 C5H6N+ 1 80.0495 -0.32
81.0448 C4H5N2+ 1 81.0447 1.05
92.0495 C6H6N+ 1 92.0495 0.05
93.0574 C6H7N+ 1 93.0573 1.28
95.0604 C5H7N2+ 1 95.0604 -0.15
96.0446 C5H6NO+ 1 96.0444 1.87
108.0444 C6H6NO+ 1 108.0444 0.28
110.0601 C6H8NO+ 1 110.06 0.91
122.0713 C6H8N3+ 1 122.0713 0.46
123.0791 C6H9N3+ 1 123.0791 0.25
124.0869 C6H10N3+ 1 124.0869 0.13
149.0232 C8H5O3+ 1 149.0233 -0.74
156.0114 C6H6NO2S+ 1 156.0114 0.35
186.0332 C6H8N3O2S+ 1 186.0332 0.09
204.0438 C12H4N4+ 1 204.043 3.54
213.1134 C12H13N4+ 1 213.1135 -0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
65.0386 20842.8 129
68.0495 14313.6 88
80.0494 2016 12
81.0448 5092.8 31
92.0495 86063.9 534
93.0574 3205.2 19
95.0604 15935.5 98
96.0446 2839 17
108.0444 134248.7 833
110.0601 6953.8 43
122.0713 11643.7 72
123.0791 6924.8 42
124.0869 160918.5 999
149.0232 8288.9 51
156.0114 34813.4 216
186.0332 49468.6 307
204.0438 20775.4 128
213.1134 20278.5 125
//
