ACCESSION: MSBNK-Eawag-EA018112
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-05fu-6900000000-0437ddca2816d4b382ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.05
68.0494 C4H6N+ 1 68.0495 -0.38
80.0495 C5H6N+ 1 80.0495 0.18
81.0447 C4H5N2+ 1 81.0447 0.07
92.0495 C6H6N+ 1 92.0495 -0.06
93.0575 C6H7N+ 1 93.0573 1.82
95.0604 C5H7N2+ 1 95.0604 0.27
96.0683 C5H8N2+ 1 96.0682 1.04
107.0603 C6H7N2+ 1 107.0604 -0.23
108.0444 C6H6NO+ 1 108.0444 -0.09
110.06 C6H8NO+ 1 110.06 -0.46
122.0712 C6H8N3+ 1 122.0713 -1.01
123.0794 C6H9N3+ 1 123.0791 2.04
124.0869 C6H10N3+ 1 124.0869 0.05
125.0708 C6H9N2O+ 1 125.0709 -1.11
149.0235 C8H5O3+ 2 149.0233 1.47
156.011 C6H6NO2S+ 1 156.0114 -2.6
186.0337 C6H8N3O2S+ 1 186.0332 2.67
204.0428 C12H4N4+ 1 204.043 -1.02
213.1132 C12H13N4+ 1 213.1135 -1.47
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
65.0386 42536.4 320
68.0494 13200.7 99
80.0495 4701 35
81.0447 4398.5 33
92.0495 98204.1 740
93.0575 3875.2 29
95.0604 16275.9 122
96.0683 4173.8 31
107.0603 3839.4 28
108.0444 110294.6 831
110.06 6480.7 48
122.0712 4363.4 32
123.0794 4437.5 33
124.0869 132447.2 999
125.0708 4893.7 36
149.0235 5225.1 39
156.011 3234.8 24
186.0337 5526.1 41
204.0428 2051.5 15
213.1132 7277.8 54
//
