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
//