MassBank Record: MSBNK-BAFG-CSL2311109706
ACCESSION: MSBNK-BAFG-CSL2311109706
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 50 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$NAME: Demeclocycline
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C21H21ClN2O8
CH$EXACT_MASS: 464.0986
CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O
CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)
CH$LINK: CAS
127-33-3
CH$LINK: INCHIKEY
GUXHBMASAHGULD-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 5.787 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 465.1059
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: splash10-01p9-0193000000-0cd024592c147784eb5b
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
98.0632 4.2 229
126.0564 2.1 114
154.0501 6.2 338
166.0491 0.5 27
198.062 0.5 27
215.024 0.6 32
226.0632 0.9 49
231.0256 1.4 76
233.0344 1.8 98
243.0219 1.2 65
245.0373 0.6 32
247.0158 0.6 32
252.0416 0.8 43
255.0243 0.5 27
259.0156 4.7 256
261.0323 12.7 693
271.016 1.2 65
273.0297 2.7 147
277.0239 1.4 76
277.0378 0.5 27
278.0525 0.4 21
283.0136 0.7 38
287.0085 4.8 262
289.0254 18.3 999
297.0355 0.5 27
299.0036 1.2 65
301.0012 0.5 27
301.0239 1.1 60
311.0103 1.5 81
313.028 3.4 185
316.0658 0.4 21
317.0205 1.6 87
329.017 1 54
334.0572 1.1 60
339.0049 2.6 141
341.023 3.9 212
356.0712 0.8 43
367.0019 0.8 43
369.013 2 109
385.0128 0.7 38
402.0799 0.4 21
412.0524 0.8 43
430.0585 0.8 43
430.0787 1.3 70
//