MassBank Record: MSBNK-BAFG-CSL2311109698
ACCESSION: MSBNK-BAFG-CSL2311109698
RECORD_TITLE: Demeclocycline; 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$NAME: Demeclocycline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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: splash10-03dr-0191000000-d83162cad91fdf7e9e18
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
98.0633 5.3 423
126.0559 1 79
139.0267 0.6 47
152.062 0.5 39
154.05 2.3 183
166.0508 0.7 55
168.0534 0.5 39
180.0579 0.7 55
197.0613 0.5 39
198.0662 1.9 151
210.0699 1 79
215.0263 1.4 111
224.0499 0.7 55
225.0514 0.6 47
226.064 3 239
231.0194 3.1 247
233.0378 2.2 175
241.0079 0.4 31
243.0245 1.3 103
245.0346 1.3 103
247.0161 0.6 47
250.0644 1.2 95
252.0412 2.5 199
255.0127 0.5 39
255.0261 0.8 63
259.0161 4.4 351
261.0304 12.5 999
267.0127 0.5 39
271.0121 2.2 175
273.0336 2.1 167
276.0311 0.4 31
277.0293 0.6 47
278.0497 0.5 39
278.0662 0.5 39
283.0175 1 79
285.03 0.5 39
287.0129 3.8 303
289.0244 7.1 567
299.0059 0.6 47
301.0265 0.4 31
311.0108 1.2 95
313.0252 3.6 287
316.0795 0.6 47
317.0154 0.6 47
334.0489 0.6 47
339.0056 1.7 135
341.0247 1.3 103
//