ACCESSION: MSBNK-BAFG-CSL23111010011
RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gdr-0900000000-bf502a84de9350d4e62b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  77.0439 1.7 269
  91.0582 1.4 222
  101.0396 0.5 79
  102.0501 0.6 95
  103.0584 0.5 79
  114.0485 0.8 126
  115.057 6.2 983
  116.0652 0.7 111
  126.0482 1.4 222
  127.0566 3.5 555
  128.0643 3.1 491
  139.0569 6.3 999
  140.064 1.5 237
  141.0702 0.9 142
  144.0572 0.5 79
  150.0475 1 158
  151.0548 2.1 333
  152.0637 4.9 777
  153.0698 0.8 126
  163.0562 1.7 269
  164.0635 1.6 253
  165.0701 3.8 602
  168.0554 1.7 269
  176.0631 1.6 253
  178.0783 1.1 174
  181.0615 0.6 95
  189.0677 1.5 237
//