ACCESSION: MSBNK-BAFG-CSL2311109708
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$SPLASH: splash10-0019-0397500000-84e891fcacf13b1714a1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  98.0636 3.4 134
  114.0561 0.5 19
  126.0568 2.4 94
  139.0275 0.6 23
  154.0501 15.8 623
  226.0591 0.5 19
  231.0212 0.5 19
  233.0253 0.5 19
  247.0061 0.7 27
  259.0108 3.5 138
  261.0281 9.8 386
  271.0063 0.8 31
  273.0283 1.5 59
  277.0249 2.1 82
  285.0368 1.2 47
  287.0093 4.4 173
  289.023 25.3 999
  297.0259 0.5 19
  299.0097 1.5 59
  301.025 1.8 71
  311.0072 1.2 47
  313.0259 2.2 86
  316.0664 1.3 51
  317.0206 3.3 130
  329.0242 1.4 55
  334.0783 1 39
  339.0065 4.3 169
  341.0217 9.3 367
  356.0661 0.9 35
  357.0079 1.4 55
  366.9751 0.6 23
  366.9949 3 118
  369.0137 4.1 161
  384.0624 1.3 51
  385.0085 4.1 161
  402.0764 0.9 35
  412.0603 1.6 63
  430.0672 24.9 983
  448.078 7.2 284
//