ACCESSION: MSBNK-BAFG-CSL2311109699
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$SPLASH: splash10-0012-0153900000-7ffa0026f156794adf4a
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  98.0629 3.3 105
  126.0563 1.4 44
  139.0323 0.7 22
  154.0512 10.6 339
  226.0693 1 32
  231.024 0.7 22
  233.0405 1.1 35
  243.0212 0.6 19
  245.0296 0.5 16
  252.0448 0.7 22
  259.0118 2.4 76
  261.031 6.7 214
  271.0211 1 32
  273.0354 1.3 41
  277.025 1.9 60
  287.012 2.9 92
  289.0259 19.2 614
  299.0141 1.6 51
  301.026 1.1 35
  311.0129 1 32
  313.0243 2.3 73
  316.0769 0.9 28
  317.023 2.7 86
  329.0184 0.5 16
  329.0371 0.5 16
  334.0514 0.4 12
  334.0909 0.8 25
  339.0072 2.8 89
  341.0201 6.1 195
  356.0693 0.5 16
  356.9995 0.6 19
  366.9999 1.8 57
  369.0148 2.3 73
  384.0617 1.4 44
  385.0108 3.2 102
  402.0788 0.5 16
  412.0644 2.4 76
  430.0688 31.2 999
  448.0786 29.5 944
  465.1008 3.5 112
//