MassBank Record: MSBNK-BAFG-CSL2311093319
ACCESSION: MSBNK-BAFG-CSL2311093319
RECORD_TITLE: Sulfadoxine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-052f-5900000000-a66a03970b1a2251a369
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0429 16.4 309
68.0157 0.9 16
80.038 0.5 9
80.0523 7.6 143
85.0421 0.6 11
92.0516 52.9 999
93.0591 2.4 45
95.0502 1.5 28
96.0095 1.6 30
108.045 49.4 932
109.0664 1 18
110.0242 1.6 30
112.0507 5.3 100
113.0349 5.5 103
113.055 1 18
122.0357 0.8 15
123.0442 2 37
124.023 1.5 28
124.0486 0.6 11
126.0295 0.7 13
126.0667 2.1 39
127.0502 0.6 11
132.0579 0.9 16
133.064 0.8 15
138.0293 4.1 77
140.0457 15.5 292
141.0534 11.1 209
154.061 20.5 387
156.0101 2.2 41
156.0767 6.6 124
157.0644 1 18
160.0495 1.3 24
184.0765 1.1 20
201.078 2.7 50
212.0692 2.9 54
229.0727 0.8 15
230.0812 0.6 11
//
system version 2.2.6-SNAPSHOT