ACCESSION: MSBNK-BAFG-CSL23111010007
RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-016r-0900000000-e278816c2fb3065597e6
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  58.0738 0.5 79
  69.005 0.5 79
  70.0717 0.6 95
  77.0427 1.5 237
  89.0416 0.6 95
  91.0586 2 317
  98.0638 0.7 111
  101.0421 0.6 95
  103.0577 0.4 63
  114.0505 0.4 63
  115.057 6 951
  116.0674 0.5 79
  117.0737 0.5 79
  126.0481 0.7 111
  127.0562 6.2 983
  128.063 3.5 555
  129.0716 0.8 126
  131.0505 0.9 142
  139.0555 5.3 840
  140.0651 2.6 412
  141.0731 1.6 253
  144.0555 1.3 206
  145.0694 1 158
  150.0508 0.5 79
  151.0545 2.4 380
  152.0626 5.6 888
  153.0731 1.9 301
  154.0811 0.5 79
  155.0498 0.8 126
  163.0514 1.3 206
  164.0619 1.7 269
  165.0713 6.3 999
  168.0574 5.4 856
  169.0701 0.8 126
  176.062 2.1 333
  177.0693 1 158
  178.0771 1.6 253
  180.0575 0.7 111
  181.0644 1.4 222
  182.0735 0.5 79
  189.0728 2 317
  192.0623 0.4 63
  193.0699 0.8 126
  194.0695 0.4 63
  196.0545 1.4 222
  197.0619 1.2 190
  198.0693 0.5 79
  205.0641 0.5 79
  210.0712 0.4 63
  221.0543 0.9 142
  226.0611 0.7 111
//