ACCESSION: MSBNK-BAFG-CSL23111012707
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 140 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$NAME: Tetracycline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₄N₂O₈
CH$EXACT_MASS: 444.1533
CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)
CH$LINK: CAS 60-54-8
CH$LINK: INCHIKEY NWXMGUDVXFXRIG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 5.46 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$SPLASH: splash10-0udi-0900000000-a5291560d48f058a92c3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  77.0376 0.2 79
  89.0368 0.1 39
  91.0548 0.1 39
  98.0544 0.1 39
  102.0447 0.1 39
  114.0459 0.1 39
  115.0537 0.5 199
  126.0451 0.2 79
  127.0527 0.3 119
  128.0622 0.1 39
  138.05 0.1 39
  139.0539 2 799
  139.0712 0.1 39
  140.0609 0.4 159
  141.0711 0.3 119
  150.0492 0.8 319
  151.0549 1.3 519
  152.062 2.5 999
  162.038 0.2 79
  163.0567 0.5 199
  163.0697 0.1 39
  164.0641 0.2 79
  165.0681 0.6 239
  168.0569 0.2 79
  169.0577 0.2 79
  176.0611 0.4 159
  176.0704 0.1 39
  180.0681 0.1 39
  181.0671 0.1 39
  187.0555 0.2 79
  189.0672 0.2 79
  189.0781 0.1 39
  197.0636 0.1 39
//