MassBank Record: MSBNK-BAFG-CSL23111013521
ACCESSION: MSBNK-BAFG-CSL23111013521
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0159-9200000000-a5ef419b075c5a737c4e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
37.0076 1 11
38.0153 1.2 13
39.0232 8.6 96
42.0338 1.2 13
53.039 5.1 57
54.0342 1.4 15
56.0498 1.4 15
57.045 2.9 32
58.0288 2.2 24
65.0392 88.7 999
66.034 4.2 47
67.0298 14.2 159
68.0134 5.2 58
68.0383 1.4 15
69.0092 2.5 28
69.0451 1.5 16
72.0446 2.4 27
80.0498 46.7 525
81.044 4.1 46
82.0289 14.2 159
84.0317 1.9 21
90.0344 1.6 18
91.0421 2.9 32
92.0496 34 382
93.0577 3.3 37
95.0253 1.1 12
98.0348 1 11
98.0469 1.6 18
99.0557 2.1 23
108.0447 32.7 368
109.0396 2.1 23
110.0349 4.4 49
111.0191 4.6 51
111.0557 1 11
112.0514 1 11
113.0369 1.3 14
113.0572 4.3 48
117.0451 1.9 21
118.052 4.6 51
124.0492 1.7 19
125.0606 0.9 10
126.0661 2 22
141.0526 3 33
144.056 3.6 40
145.0637 1.6 18
154.0613 3.8 42
156.0758 1.5 16
172.0513 1.3 14
//