MassBank Record: MSBNK-BAFG-CSL2311109708
ACCESSION: MSBNK-BAFG-CSL2311109708
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0019-0397500000-84e891fcacf13b1714a1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
98.0636 3.4 134
114.0561 0.5 19
126.0568 2.4 94
139.0275 0.6 23
154.0501 15.8 623
226.0591 0.5 19
231.0212 0.5 19
233.0253 0.5 19
247.0061 0.7 27
259.0108 3.5 138
261.0281 9.8 386
271.0063 0.8 31
273.0283 1.5 59
277.0249 2.1 82
285.0368 1.2 47
287.0093 4.4 173
289.023 25.3 999
297.0259 0.5 19
299.0097 1.5 59
301.025 1.8 71
311.0072 1.2 47
313.0259 2.2 86
316.0664 1.3 51
317.0206 3.3 130
329.0242 1.4 55
334.0783 1 39
339.0065 4.3 169
341.0217 9.3 367
356.0661 0.9 35
357.0079 1.4 55
366.9751 0.6 23
366.9949 3 118
369.0137 4.1 161
384.0624 1.3 51
385.0085 4.1 161
402.0764 0.9 35
412.0603 1.6 63
430.0672 24.9 983
448.078 7.2 284
//