ACCESSION: MSBNK-BAFG-CSL2311109705
RECORD_TITLE: Demeclocycline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00l2-0790000000-b667e267a2b261e9f6a0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  70.0716 0.7 139
  98.0624 3 599
  139.0568 0.6 119
  141.0742 0.6 119
  152.0607 3.7 739
  164.0634 0.6 119
  165.0672 0.6 119
  166.0484 0.8 159
  168.058 4.1 819
  169.0665 0.8 159
  170.0687 0.4 79
  173.0174 0.6 119
  176.0646 0.5 99
  179.0481 0.5 99
  180.0552 1 199
  181.0609 0.5 99
  182.07 0.5 99
  185.019 0.6 119
  187.0319 2.6 519
  192.052 1.1 219
  194.0787 0.5 99
  196.0502 2.2 439
  197.06 2.2 439
  198.0681 4.8 959
  199.031 1.6 319
  210.0608 1.4 279
  213.006 0.8 159
  213.0524 0.5 99
  215.022 3.1 619
  220.0478 0.5 99
  221.0586 0.7 139
  222.0668 0.7 139
  224.0445 1.3 259
  226.0636 4.7 939
  227.0216 1 199
  231.019 5 999
  238.0646 0.8 159
  239.0239 0.8 159
  242.0599 0.5 99
  243.0108 0.7 139
  243.0235 1.1 219
  245.0335 0.5 99
  250.0612 1 199
  252.0362 2 399
  255.026 1.1 219
  259.0164 1.2 239
  261.0302 4.7 939
  267.0169 0.5 99
  271.0137 1.4 279
  278.06 0.6 119
  287.0046 0.5 99
  289.0268 0.5 99
  313.0306 0.9 179
//