ACCESSION: MSBNK-BAFG-CSL2311109998
RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 100 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$NAME: Doxycycline
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₂₂H₂₄N₂O₈
CH$EXACT_MASS: 444.1533
CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)
CH$LINK: CAS 564-25-0
CH$LINK: INCHIKEY SGKRLCUYIXIAHR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.499 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 445.1605
MS$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$SPLASH: splash10-016r-0910000000-dfcf8963532d6a7408c8
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  70.0726 0.4 66
  77.044 1.1 183
  89.0456 0.4 66
  91.0601 0.9 149
  98.0638 1.1 183
  103.0609 0.5 83
  115.058 4.2 699
  116.0652 0.7 116
  117.0725 1 166
  126.0504 0.8 133
  127.0556 5 832
  128.0653 2.5 416
  131.0481 0.6 99
  132.0586 0.5 83
  139.0575 2.5 416
  140.0624 2 333
  141.0716 1.6 266
  144.0594 1.2 199
  145.0684 0.6 99
  151.057 1.2 199
  152.0631 4.8 799
  153.0703 1.5 249
  154.0812 0.4 66
  155.0504 1.1 183
  155.0872 0.4 66
  157.066 0.6 99
  160.0491 0.7 116
  163.0587 0.5 83
  164.062 0.9 149
  165.0706 5.7 949
  166.0763 0.9 149
  167.0902 0.7 116
  168.0561 6 999
  169.0678 0.5 83
  176.063 1.6 266
  177.0703 0.7 116
  178.0787 1.9 316
  179.0471 0.5 83
  180.0589 0.9 149
  181.0645 1.9 316
  184.0518 0.5 83
  189.0695 1.7 283
  190.0745 0.5 83
  191.0885 0.5 83
  193.0649 0.5 83
  194.0672 0.5 83
  195.075 0.8 133
  196.0565 1.2 199
  197.0564 1.6 266
  198.0611 0.8 133
  201.0569 0.7 116
  205.0668 1 166
  208.0465 0.5 83
  210.0657 0.9 149
  211.0756 0.9 149
  221.0616 1.1 183
  222.0735 0.4 66
  224.0536 0.4 66
  226.062 0.8 133
  234.0608 0.4 66
  252.0412 0.5 83
//