MassBank Record: MSBNK-BAFG-CSL2311109701
ACCESSION: MSBNK-BAFG-CSL2311109701
RECORD_TITLE: Demeclocycline; 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$NAME: Demeclocycline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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: splash10-0uxr-0900000000-18c553df1d9bf0c83bb9
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
115.057 0.8 111
139.0566 3.9 541
140.0622 2 277
141.0689 0.9 124
150.0484 1.6 222
151.0565 1.4 194
152.0638 7.2 999
153.0665 0.5 69
163.0548 1.8 249
164.0614 1.5 208
165.0685 1.3 180
167.0433 0.9 124
168.0573 5.3 735
169.0651 0.9 124
173.0129 0.8 111
176.0626 0.7 97
180.0572 1 138
181.0668 1 138
187.0319 0.4 55
192.0575 0.8 111
196.0542 0.4 55
197.0582 1.3 180
199.027 1.7 235
205.0611 0.7 97
215.0209 0.5 69
231.0118 0.5 69
//