MassBank Record: MSBNK-BAFG-CSL2311093318
ACCESSION: MSBNK-BAFG-CSL2311093318
RECORD_TITLE: Sulfadoxine; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Sulfadoxine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C12H14N4O4S
CH$EXACT_MASS: 310.0736
CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC
CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS
2447-57-6
CH$LINK: INCHIKEY
PJSFRIWCGOHTNF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.083 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-066u-9500000000-2d00b6e017e2dc76ae77
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
39.0303 0.8 32
53.0427 0.7 28
65.0426 24.3 999
66.0359 0.5 20
67.0333 0.5 20
67.0393 0.4 16
68.0166 4.7 193
68.0418 0.4 16
79.0435 0.4 16
80.0518 11.4 468
82.0304 0.8 32
85.0399 0.7 28
92.0506 16.3 670
93.0579 1.6 65
95.0243 0.8 32
95.0495 1.6 65
96.0096 1.5 61
96.0554 0.7 28
105.049 0.8 32
108.045 14.5 596
110.0229 1.9 78
111.0442 0.7 28
112.05 5.4 222
113.0335 2.6 106
122.035 0.7 28
123.0466 0.8 32
124.0234 0.9 37
124.0497 0.8 32
126.0283 0.8 32
132.0543 2.1 86
133.0659 0.5 20
138.0292 1.4 57
140.0446 3 123
141.0539 1.6 65
154.0614 3 123
160.0494 0.4 16
//