ACCESSION: MSBNK-BAFG-CSL23111010001
RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014j-0920000000-f8e1e08fa326af7752a9
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  58.0732 0.7 95
  70.0721 0.4 54
  77.0451 0.6 82
  91.0585 1.1 150
  98.064 2.5 342
  103.0585 0.5 68
  115.0569 3.1 424
  116.0663 0.4 54
  117.0722 1.1 150
  121.0328 0.6 82
  126.0494 1 136
  127.0562 6.3 862
  128.0653 1.9 260
  129.0728 0.9 123
  131.0504 1.2 164
  139.058 1.4 191
  140.0643 1.5 205
  141.0717 1.9 260
  144.0587 1.4 191
  145.0669 2 273
  151.0539 1 136
  152.0637 3.5 478
  153.07 1 136
  155.0511 1 136
  157.0685 0.7 95
  159.0836 0.6 82
  160.0503 0.7 95
  163.0509 0.6 82
  164.0646 0.8 109
  165.0725 5.5 752
  166.0795 0.6 82
  167.089 1 136
  168.0574 7.3 999
  169.0654 0.4 54
  170.0696 0.4 54
  171.083 0.8 109
  174.0703 0.4 54
  176.0626 1.7 232
  177.0685 0.7 95
  178.0765 1.8 246
  180.0572 1.3 177
  181.0649 1.7 232
  182.0772 0.5 68
  184.0501 0.5 68
  187.0763 0.7 95
  189.0727 1.7 232
  190.0761 0.8 109
  192.058 0.7 95
  193.0686 0.6 82
  194.074 1.1 150
  195.0784 1.3 177
  196.051 3.9 533
  197.0599 1.4 191
  198.0694 0.8 109
  201.0577 2 273
  204.0568 0.9 123
  205.0635 0.8 109
  207.082 0.6 82
  209.0604 0.8 109
  210.0688 0.5 68
  211.0782 1.8 246
  219.0845 0.5 68
  221.0603 1.3 177
  222.07 0.4 54
  223.0795 0.5 68
  224.0498 2.2 301
  225.0509 0.7 95
  225.0908 0.6 82
  226.0639 2 273
  239.0652 0.4 54
  247.0799 0.4 54
  249.0476 0.8 109
  250.0619 1 136
  251.0682 0.8 109
  252.0447 1.2 164
//