ACCESSION: MSBNK-Eawag-EA018113
RECORD_TITLE: Sulfamethazine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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: splash10-0603-7900000000-71014d7adacf773403b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.05
68.0495 C4H6N+ 1 68.0495 -0.08
80.0495 C5H6N+ 1 80.0495 -0.07
81.0447 C4H5N2+ 1 81.0447 0.19
82.0651 C5H8N+ 1 82.0651 -0.07
92.0495 C6H6N+ 1 92.0495 0.05
93.0572 C6H7N+ 1 93.0573 -0.87
95.0603 C5H7N2+ 1 95.0604 -0.26
96.0682 C5H8N2+ 1 96.0682 0.32
107.0604 C6H7N2+ 1 107.0604 -0.14
108.0444 C6H6NO+ 1 108.0444 -0.19
110.06 C6H8NO+ 1 110.06 -0.55
123.0793 C6H9N3+ 1 123.0791 1.96
124.0869 C6H10N3+ 1 124.0869 0.05
125.0709 C6H9N2O+ 1 125.0709 -0.39
149.0234 C8H5O3+ 2 149.0233 0.47
213.1136 C12H13N4+ 1 213.1135 0.78
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
65.0386 47966.7 554
68.0495 5421.7 62
80.0495 10807.7 124
81.0447 1768 20
82.0651 3573.3 41
92.0495 77839.6 899
93.0572 4009.8 46
95.0603 8508.8 98
96.0682 3146 36
107.0604 9285.1 107
108.0444 71829.1 830
110.06 5922.5 68
123.0793 2192 25
124.0869 86438.6 999
125.0709 9797.5 113
149.0234 2578.8 29
213.1136 1820.6 21
//
