MassBank Record: MSBNK-BAFG-CSL2311109802
ACCESSION: MSBNK-BAFG-CSL2311109802
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; 40 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$NAME: Sulfamethazine
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C12H14N4O2S
CH$EXACT_MASS: 278.0837
CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS
57-68-1
CH$LINK: INCHIKEY
ASWVTGNCAZCNNR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 6.115 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 279.091
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: splash10-0abc-4900000000-22362d06f29ae2fcd478
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0466 28.1 190
66.0401 1.6 10
67.0374 2 13
68.0559 3.8 25
80.0553 12.2 82
81.0508 10.1 68
82.0696 3.7 25
92.0544 131.5 889
93.0605 6.7 45
94.0698 1.5 10
95.0647 20.6 139
96.0732 2.5 16
107.064 16.9 114
108.0481 123.3 833
122.0744 21.7 146
123.0818 5.8 39
124.0897 147.7 999
156.0127 34 229
186.0337 56.9 384
196.0871 5.9 39
198.0931 3 20
213.1138 31.6 213
//