ACCESSION: MSBNK-BAFG-CSL2311109698
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03dr-0191000000-d83162cad91fdf7e9e18
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  98.0633 5.3 423
  126.0559 1 79
  139.0267 0.6 47
  152.062 0.5 39
  154.05 2.3 183
  166.0508 0.7 55
  168.0534 0.5 39
  180.0579 0.7 55
  197.0613 0.5 39
  198.0662 1.9 151
  210.0699 1 79
  215.0263 1.4 111
  224.0499 0.7 55
  225.0514 0.6 47
  226.064 3 239
  231.0194 3.1 247
  233.0378 2.2 175
  241.0079 0.4 31
  243.0245 1.3 103
  245.0346 1.3 103
  247.0161 0.6 47
  250.0644 1.2 95
  252.0412 2.5 199
  255.0127 0.5 39
  255.0261 0.8 63
  259.0161 4.4 351
  261.0304 12.5 999
  267.0127 0.5 39
  271.0121 2.2 175
  273.0336 2.1 167
  276.0311 0.4 31
  277.0293 0.6 47
  278.0497 0.5 39
  278.0662 0.5 39
  283.0175 1 79
  285.03 0.5 39
  287.0129 3.8 303
  289.0244 7.1 567
  299.0059 0.6 47
  301.0265 0.4 31
  311.0108 1.2 95
  313.0252 3.6 287
  316.0795 0.6 47
  317.0154 0.6 47
  334.0489 0.6 47
  339.0056 1.7 135
  341.0247 1.3 103
//