MassBank Record: MSBNK-BAFG-CSL23111013517
ACCESSION: MSBNK-BAFG-CSL23111013517
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
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$NAME: Sulfadimethoxine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C12H14N4O4S
CH$EXACT_MASS: 310.0736
CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC
CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS
122-11-2
CH$LINK: INCHIKEY
ZZORFUFYDOWNEF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 8.09 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: splash10-014r-9000000000-7cbf3e624f08d4ffc9b1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
35.9996 0.8 45
37.0077 3.3 186
38.0151 2.6 146
39.023 13.4 756
40.0185 2.5 141
41.0258 0.8 45
42.0336 1.2 67
43.0288 0.8 45
44.0131 0.7 39
50.0158 0.6 33
51.0231 1 56
52.0187 1.2 67
53.0151 0.5 28
53.0386 4.2 237
54.0339 1.1 62
57.0458 0.5 28
58.0284 0.6 33
62.0148 0.9 50
63.0233 2 112
64.0181 0.8 45
64.0308 0.5 28
65.0145 0.8 45
65.0257 0.4 22
65.0388 17.7 999
66.0221 1 56
66.0333 0.9 50
67.0071 0.5 28
67.0294 4 225
68.0132 3.8 214
69.0085 2.8 158
69.0453 0.6 33
69.9922 0.6 33
74.0146 0.6 33
77.0131 0.7 39
77.0387 0.5 28
80.0495 6.5 366
82.0282 0.9 50
91.0414 0.5 28
92.049 1.2 67
//