MassBank Record: MSBNK-BAFG-CSL2311109703
ACCESSION: MSBNK-BAFG-CSL2311109703
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-0910000000-66279fcc282ae099f36c
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
98.0625 1.1 129
115.0558 1.1 129
139.0547 3.4 399
140.0633 2 235
141.0712 1.1 129
150.0462 1.2 141
151.0559 1.7 199
152.0631 8.5 999
153.0706 0.6 70
163.0546 1.1 129
164.0648 1.4 164
165.0748 0.9 105
166.0496 0.6 70
167.0524 0.4 47
168.0576 7.2 846
169.0624 1.1 129
170.0745 0.6 70
173.0175 0.5 58
174.0427 0.6 70
176.0615 1.6 188
179.05 0.8 94
180.0573 2.1 246
181.0621 1.8 211
185.0133 1.3 152
186.0221 0.6 70
187.032 1.4 164
192.0589 1 117
194.0726 0.7 82
196.0498 1.5 176
197.0604 2.6 305
198.0627 1.8 211
199.0288 1.3 152
204.058 0.8 94
205.0588 0.5 58
209.0615 0.5 58
210.0688 0.9 105
214.0215 0.5 58
215.0207 1.5 176
220.0455 0.5 58
221.0585 0.4 47
222.0706 0.4 47
226.0632 1 117
231.0179 1.6 188
261.0381 0.8 94
//