ACCESSION: MSBNK-BAFG-CSL23111010010
RECORD_TITLE: Doxycycline; 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$NAME: Doxycycline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0ftb-0940000000-c1646bfadd8c1fd80410
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  58.0727 0.8 148
  70.0728 0.7 129
  72.0512 0.5 92
  91.0599 0.6 111
  98.0626 3.7 684
  103.0572 0.5 92
  115.0576 1.5 277
  117.0718 1.2 222
  121.0318 0.4 74
  127.0554 5.2 962
  128.0628 1.3 240
  129.0714 1.1 203
  131.0519 0.6 111
  139.0546 0.7 129
  140.0621 0.7 129
  141.0704 1.5 277
  144.059 1 185
  145.0662 3.3 610
  147.0803 0.5 92
  151.0545 0.5 92
  152.0631 2.5 462
  153.0704 1.3 240
  155.0466 1.6 296
  155.0862 0.8 148
  157.0651 1.1 203
  159.0837 0.5 92
  160.0528 0.7 129
  165.0712 4.7 869
  166.0778 0.6 111
  167.0872 1 185
  168.0563 5.4 999
  169.0653 0.8 148
  170.0736 0.6 111
  171.0815 1.4 259
  173.0611 0.8 148
  174.0683 0.4 74
  175.0751 0.6 111
  176.0636 0.7 129
  177.0748 1.3 240
  178.0779 1.5 277
  179.087 1.4 259
  180.0567 1 185
  181.0626 1.8 333
  182.0744 1.1 203
  183.081 1.6 296
  184.0541 0.7 129
  185.0982 0.5 92
  187.0755 1.3 240
  189.0702 1 185
  190.0761 0.5 92
  191.0912 0.6 111
  192.0603 0.5 92
  193.0656 0.9 166
  194.0742 1.3 240
  195.0805 2 370
  196.05 4.3 795
  197.0602 1.5 277
  198.0675 1.8 333
  199.0746 0.5 92
  201.0527 3.1 573
  204.0568 0.5 92
  205.0643 0.5 92
  207.0761 1 185
  210.0681 1.4 259
  211.0754 3.5 647
  213.0551 0.4 74
  213.0869 0.7 129
  219.0747 1.1 203
  221.0572 1.2 222
  221.0746 0.4 74
  222.0697 1.1 203
  223.0755 0.8 148
  224.0444 2.9 536
  225.0546 0.6 111
  226.0611 3.3 610
  227.0654 1 185
  234.0706 0.8 148
  235.0706 0.5 92
  236.0412 0.5 92
  236.0803 0.5 92
  238.0593 0.7 129
  239.0664 1 185
  241.0888 0.5 92
  247.076 0.7 129
  249.0548 0.5 92
  250.0615 2.1 388
  251.066 0.6 111
  252.0413 4.6 850
  252.0815 0.5 92
  263.0682 0.7 129
  267.0603 1 185
  275.0728 0.5 92
  278.0581 1.1 203
  306.0514 1.3 240
//