ACCESSION: MSBNK-BAFG-CSL23111010004
RECORD_TITLE: Doxycycline; 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$NAME: Doxycycline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-0udj-0590000000-c8d1db8fad1625b863b8
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  70.0757 0.6 65
  84.0542 0.6 65
  91.0583 0.6 65
  98.0644 4.8 521
  115.0587 0.6 65
  117.0697 1 108
  127.0549 2.1 228
  128.0624 0.5 54
  131.0537 0.4 43
  137.0257 0.8 86
  140.0529 0.5 54
  141.0737 0.8 86
  144.0603 0.5 54
  145.0659 2.9 314
  147.0779 0.7 76
  151.0554 0.4 43
  152.0629 0.7 76
  153.08 0.4 43
  155.0501 0.9 97
  155.0848 0.6 65
  157.0681 1 108
  159.0813 0.6 65
  164.0722 0.5 54
  165.0184 0.9 97
  165.0689 1.9 206
  167.0866 1 108
  168.0568 1.9 206
  169.0668 0.6 65
  171.0827 0.7 76
  173.0576 0.9 97
  174.069 0.4 43
  175.0768 1 108
  177.0693 0.9 97
  178.0739 0.7 76
  179.0857 1 108
  181.0648 0.7 76
  183.0813 1.1 119
  184.0573 0.5 54
  185.0653 0.4 43
  185.103 0.6 65
  187.0382 0.5 54
  187.0743 2.3 249
  189.0678 0.6 65
  191.0798 0.5 54
  193.0713 0.5 54
  194.0752 1 108
  195.0797 3 325
  196.0531 2.3 249
  197.0581 1.3 141
  198.0682 1.3 141
  199.0742 0.6 65
  201.0154 0.4 43
  201.0563 7.9 857
  205.0706 0.7 76
  207.0837 1 108
  208.0492 0.6 65
  209.0898 0.5 54
  210.0699 1 108
  211.0732 3.7 401
  213.0907 1.3 141
  219.0838 0.9 97
  221.0597 1.3 141
  222.0672 0.7 76
  223.0744 1.9 206
  224.0457 2.6 282
  225.062 0.6 65
  225.0916 1.3 141
  226.0596 3.3 358
  232.0531 0.5 54
  235.0758 1 108
  236.0396 0.5 54
  237.0553 0.7 76
  237.0819 0.6 65
  238.0632 1.4 152
  239.0692 3.4 369
  240.0616 0.4 43
  241.0872 1.6 173
  242.0599 0.9 97
  247.0792 1 108
  249.0558 0.5 54
  250.0636 2.3 249
  251.069 1.3 141
  252.0427 9.2 999
  253.0847 1.1 119
  254.0618 0.4 43
  262.0618 0.5 54
  263.073 1.1 119
  267.0632 3.9 423
  267.0938 0.5 54
  269.0821 1.2 130
  275.0821 0.5 54
  278.0483 0.9 97
  278.0612 1.1 119
  279.0673 0.6 65
  293.0824 1.3 141
  306.0449 0.9 97
  306.0589 0.7 76
  321.0786 0.5 54
  334.0458 0.8 86
//