ACCESSION: MSBNK-BAFG-CSL23111010003
RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004i-0278900000-11e08b38ed959062457f
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  84.0496 0.5 9
  98.0632 2.9 55
  100.0786 0.6 11
  126.0567 2.9 55
  154.0509 8.7 167
  165.0127 0.5 9
  175.0743 1.5 28
  181.0647 0.5 9
  182.0486 0.6 11
  182.0808 0.6 11
  187.0744 1.2 23
  192.0664 1.2 23
  195.0776 0.7 13
  201.0535 4.9 94
  210.0779 1.4 26
  211.07 0.8 15
  213.0919 1.5 28
  215.0641 0.6 11
  225.0887 1.1 21
  239.0654 1.3 24
  241.0864 2.8 53
  243.086 0.6 11
  247.0663 0.5 9
  251.0659 1 19
  252.0385 1.1 21
  253.084 0.8 15
  255.0624 1.3 24
  257.0751 0.9 17
  259.0812 0.6 11
  263.0684 0.5 9
  265.083 1.3 24
  267.0661 11.7 224
  269.0803 5.5 105
  275.0698 0.7 13
  278.0573 1.4 26
  279.0656 2 38
  281.0836 0.8 15
  281.1072 0.6 11
  283.0848 0.6 11
  285.0796 1.9 36
  291.0581 0.6 11
  293.0827 6.7 128
  295.0543 0.5 9
  295.0911 1 19
  296.1281 1.3 24
  297.0779 1.3 24
  303.0651 1.8 34
  306.0527 1.4 26
  309.0743 1.1 21
  311.0897 0.8 15
  314.1387 1.1 21
  319.0598 2.2 42
  321.0736 19 365
  332.1428 0.7 13
  332.1586 0.6 11
  334.0485 1.6 30
  336.1269 1.1 21
  337.0684 2.8 53
  339.0853 14.7 282
  347.0544 0.8 15
  349.0697 5.9 113
  364.1071 1.9 36
  365.0659 1 19
  367.082 4.4 84
  382.122 2.4 46
  392.1086 4.7 90
  410.122 20.4 391
  428.1339 52 999
//