ACCESSION: MSBNK-BAFG-CSL23111010000
RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gdi-0900000000-7e34bc6ffe6aed198e62
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0776 0.4 74
  69.0033 0.8 148
  70.0731 0.5 92
  77.0437 1.8 333
  89.0448 0.5 92
  91.0591 1 185
  102.0499 0.5 92
  103.0569 0.5 92
  114.054 0.5 92
  115.0581 5.3 980
  116.0655 0.7 129
  126.0469 1 185
  127.0547 4.7 869
  128.0635 3.2 592
  129.0709 0.7 129
  131.0519 1 185
  132.0606 0.6 111
  139.0552 5.1 943
  140.0652 2 370
  141.0723 1.4 259
  144.0607 1.1 203
  150.0462 1 185
  151.0574 2.2 407
  152.0632 5.1 943
  153.0707 1.1 203
  163.055 1.6 296
  164.064 2.1 388
  165.0696 5.4 999
  168.058 3 554
  169.0659 0.6 111
  176.062 2.1 388
  177.0666 0.5 92
  178.0782 1 185
  180.0585 0.7 129
  181.0651 1.2 222
  189.0699 2.1 388
  197.0635 0.7 129
//