MassBank Record: MSBNK-BAFG-CSL23111013518
ACCESSION: MSBNK-BAFG-CSL23111013518
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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-9000000000-4d3785cac38b43fd14b8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
36.0002 0.8 66
37.0074 3.4 280
38.0147 3 247
39.0231 12.1 999
40.0185 2.1 173
41.0265 0.7 57
42.0337 0.8 66
43.0291 0.8 66
44.0123 0.9 74
50.0157 0.6 49
51.0237 0.8 66
52.0183 1.3 107
53.0142 0.5 41
53.0387 3 247
54.0336 1.2 99
58.03 0.4 33
62.0153 0.9 74
63.023 1.9 156
64.0185 0.5 41
65.0138 0.8 66
65.0246 0.5 41
65.0383 11.4 941
66.0211 1.2 99
66.033 0.7 57
66.0437 0.5 41
67.0056 0.5 41
67.0291 3.6 297
68.0132 2.9 239
69.0081 2.9 239
69.0444 0.5 41
69.9912 1 82
74.0146 0.7 57
77.0135 0.6 49
77.039 0.4 33
78.0218 0.5 41
80.0491 4.2 346
82.0303 0.4 33
//