MassBank Record: MSBNK-BAFG-CSL23111013514
ACCESSION: MSBNK-BAFG-CSL23111013514
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-05mo-9700000000-42e2d6b674ce5d6f3e1a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
39.023 2.8 28
53.0385 1.5 15
56.0495 2 20
57.0453 2.9 29
58.0289 2.5 25
65.0391 80.4 819
66.0341 1.9 19
67.0299 10.6 108
68.0141 2.4 24
69.0094 1.3 13
72.0448 4.1 41
80.0501 36 366
81.0449 4.9 49
82.0292 10.8 110
84.0321 3.2 32
86.0238 1.6 16
89.0721 2.1 21
92.0501 98 999
93.0571 4.3 43
95.0487 1.4 14
96.0557 1 10
98.0475 4.5 45
98.0722 1.2 12
99.0553 6.5 66
108.0446 88.1 898
109.0392 3.3 33
110.0351 5.3 54
111.0194 6.4 65
111.0552 1.6 16
112.0506 1.4 14
113.0369 1.6 16
113.0589 6.1 62
118.0528 5.2 53
124.0151 1.8 18
124.051 7.3 74
125.0584 4.3 43
126.0669 5.3 54
127.0493 2.6 26
139.0516 1.2 12
140.0455 1.8 18
141.0535 19.7 200
144.0568 2.9 29
145.0631 7.4 75
154.0608 17.5 178
156.0135 2.3 23
156.0766 26.9 274
172.0506 6.5 66
173.0577 10.1 102
173.0831 1.9 19
//