ACCESSION: MSBNK-BAFG-CSL2311109706
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01p9-0193000000-0cd024592c147784eb5b
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  98.0632 4.2 229
  126.0564 2.1 114
  154.0501 6.2 338
  166.0491 0.5 27
  198.062 0.5 27
  215.024 0.6 32
  226.0632 0.9 49
  231.0256 1.4 76
  233.0344 1.8 98
  243.0219 1.2 65
  245.0373 0.6 32
  247.0158 0.6 32
  252.0416 0.8 43
  255.0243 0.5 27
  259.0156 4.7 256
  261.0323 12.7 693
  271.016 1.2 65
  273.0297 2.7 147
  277.0239 1.4 76
  277.0378 0.5 27
  278.0525 0.4 21
  283.0136 0.7 38
  287.0085 4.8 262
  289.0254 18.3 999
  297.0355 0.5 27
  299.0036 1.2 65
  301.0012 0.5 27
  301.0239 1.1 60
  311.0103 1.5 81
  313.028 3.4 185
  316.0658 0.4 21
  317.0205 1.6 87
  329.017 1 54
  334.0572 1.1 60
  339.0049 2.6 141
  341.023 3.9 212
  356.0712 0.8 43
  367.0019 0.8 43
  369.013 2 109
  385.0128 0.7 38
  402.0799 0.4 21
  412.0524 0.8 43
  430.0585 0.8 43
  430.0787 1.3 70
//