ACCESSION: MSBNK-BAFG-CSL23111010005
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$SPLASH: splash10-004i-0144900000-df20255c0c6146eab14c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  98.0646 3.2 42
  126.0579 2.2 29
  154.0517 6 79
  175.0771 1.6 21
  187.0746 1.1 14
  195.0819 1 13
  201.0542 4.9 64
  210.0818 0.8 10
  211.0756 1.2 15
  239.0732 2.5 33
  241.087 2.1 27
  251.0756 1 13
  252.0445 2.1 27
  253.0797 0.8 10
  253.0904 1.2 15
  257.0832 0.9 11
  265.0836 1.3 17
  267.0647 10.5 138
  269.0785 4 52
  277.0876 1.1 14
  278.0573 1.1 14
  279.0672 1.1 14
  281.0828 1 13
  285.0792 1.1 14
  291.0632 1.1 14
  293.0798 5.1 67
  296.1217 0.9 11
  297.0745 1.3 17
  303.0603 1.7 22
  306.0497 1.4 18
  311.1015 0.8 10
  319.0572 1.5 19
  321.0735 13 172
  334.048 1 13
  334.063 0.9 11
  336.1205 1 13
  337.0646 1.9 25
  339.0863 7.8 103
  347.0587 1.2 15
  349.0707 3.7 48
  364.1144 1.4 18
  367.074 2.8 37
  382.126 1.2 15
  392.1089 2.8 37
  410.1194 16.4 217
  428.1336 75.5 999
  445.1649 3.1 41
//