ACCESSION: MSBNK-BAFG-CSL2311109704
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0gba-0940000000-e1d9db7475c175452ec7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  70.0709 0.5 97
  98.0627 1.3 254
  115.0549 0.6 117
  139.0572 1.5 293
  140.0654 0.8 156
  141.0708 0.8 156
  151.0544 0.7 137
  152.0634 5.1 999
  164.0664 0.7 137
  165.0709 0.5 97
  166.0546 0.6 117
  168.0582 5 979
  169.0637 1.1 215
  170.0692 0.7 137
  173.0127 0.5 97
  176.0621 0.8 156
  180.0608 1.3 254
  181.0682 0.9 176
  185.0151 0.8 156
  186.0243 0.5 97
  187.0325 1.5 293
  192.0573 0.7 137
  196.0512 2.7 528
  197.06 1.8 352
  198.0655 2.7 528
  199.0232 0.8 156
  199.0353 0.5 97
  204.0575 0.6 117
  209.0557 0.6 117
  210.0634 0.4 78
  214.014 0.5 97
  215.0259 2.3 450
  220.0499 0.8 156
  224.0442 0.8 156
  226.0596 2.1 411
  231.0168 2.5 489
  239.029 1.3 254
  243.0204 0.8 156
  255.0173 0.8 156
  261.0315 1.5 293
//