MassBank Record: MSBNK-BAFG-CSL23111010107
ACCESSION: MSBNK-BAFG-CSL23111010107
RECORD_TITLE: Tenoxicam; 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$NAME: Tenoxicam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C13H11N3O4S2
CH$EXACT_MASS: 337.0191
CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3
CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
CH$LINK: CAS
59804-37-4
CH$LINK: INCHIKEY
LZNWYQJJBLGYLT-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 7.356 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 338.0264
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: splash10-00ba-9500000000-8b5b2f0f22b06222c792
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
51.0309 0.5 30
71.0023 1.3 79
78.0392 16.3 999
95.0642 15.2 931
102.9702 0.5 30
110.9931 0.5 30
114.9706 0.4 24
121.0419 13.3 815
130.9645 0.7 42
142.9624 1.6 98
148.0517 0.5 30
158.9582 1.1 67
//