ACCESSION: MSBNK-BAFG-CSL2311109697
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-08fs-0290000000-78017c5c7f7114be098d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  70.0711 0.7 57
  98.0635 4.2 346
  139.0296 0.5 41
  152.0617 1.3 107
  166.0518 0.6 49
  168.0568 1.4 115
  180.0564 0.6 49
  182.0703 0.6 49
  187.0326 1.4 115
  196.0508 1.2 99
  197.0577 1.3 107
  198.0668 4.2 346
  199.0294 1.2 99
  210.0691 1.2 99
  213.058 0.7 57
  215.0265 3.1 255
  220.047 0.6 49
  224.0498 1.1 90
  225.0611 0.6 49
  226.0628 3.8 313
  227.0211 0.8 66
  231.0193 5.8 478
  233.0355 2.2 181
  238.0686 1.3 107
  239.0254 0.6 49
  241.002 0.5 41
  242.0569 0.6 49
  243.0189 1.7 140
  245.0338 1 82
  247.0116 0.9 74
  250.0614 1.1 90
  252.0396 2.7 222
  255.0194 2.4 198
  259.016 3.8 313
  261.031 12.1 999
  271.0127 1.1 90
  273.021 0.7 57
  273.0369 1 82
  276.0507 0.4 33
  283.021 1.7 140
  285.0365 0.8 66
  287.0112 2 165
  289.0252 2.8 231
  299.0086 0.5 41
  301.0337 0.9 74
  311.0098 0.8 66
  313.023 2.4 198
  317.0201 0.4 33
  339.0022 0.6 49
  341.0202 0.4 33
//