MassBank Record: MSBNK-BAFG-CSL2311109705
ACCESSION: MSBNK-BAFG-CSL2311109705
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00l2-0790000000-b667e267a2b261e9f6a0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
70.0716 0.7 139
98.0624 3 599
139.0568 0.6 119
141.0742 0.6 119
152.0607 3.7 739
164.0634 0.6 119
165.0672 0.6 119
166.0484 0.8 159
168.058 4.1 819
169.0665 0.8 159
170.0687 0.4 79
173.0174 0.6 119
176.0646 0.5 99
179.0481 0.5 99
180.0552 1 199
181.0609 0.5 99
182.07 0.5 99
185.019 0.6 119
187.0319 2.6 519
192.052 1.1 219
194.0787 0.5 99
196.0502 2.2 439
197.06 2.2 439
198.0681 4.8 959
199.031 1.6 319
210.0608 1.4 279
213.006 0.8 159
213.0524 0.5 99
215.022 3.1 619
220.0478 0.5 99
221.0586 0.7 139
222.0668 0.7 139
224.0445 1.3 259
226.0636 4.7 939
227.0216 1 199
231.019 5 999
238.0646 0.8 159
239.0239 0.8 159
242.0599 0.5 99
243.0108 0.7 139
243.0235 1.1 219
245.0335 0.5 99
250.0612 1 199
252.0362 2 399
255.026 1.1 219
259.0164 1.2 239
261.0302 4.7 939
267.0169 0.5 99
271.0137 1.4 279
278.06 0.6 119
287.0046 0.5 99
289.0268 0.5 99
313.0306 0.9 179
//