MassBank Record: MSBNK-BAFG-CSL2311109812
ACCESSION: MSBNK-BAFG-CSL2311109812
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-014i-9000000000-30a50cefddf919d6645c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
42.047 2.7 84
54.0431 1.2 37
65.0465 32 999
66.0412 5.6 174
67.0369 12.6 393
68.0563 1.7 53
74.0247 0.6 18
75.0297 0.4 12
77.0429 0.4 12
78.0392 1.5 46
80.0558 16.7 521
82.0684 0.8 24
92.0534 4.3 134
93.0618 1.1 34
95.0652 6.8 212
96.0725 0.7 21
107.0649 1.3 40
108.0473 1.8 56
154.0673 0.5 15
//