ACCESSION: MSBNK-BAFG-CSL23111012701
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fb9-0290000000-7553c39caf48fab06fd3
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  46.0674 0.1 22
  58.0646 0.1 22
  68.046 0.1 22
  70.0649 0.3 66
  86.0603 0.3 66
  95.0149 0.1 22
  98.0601 1.7 377
  115.0592 0.2 44
  126.0551 0.2 44
  129.0706 0.1 22
  139.0505 0.1 22
  145.062 0.1 22
  152.0588 0.1 22
  154.0449 0.2 44
  165.0703 0.2 44
  167.0823 0.3 66
  168.0569 0.3 66
  169.0706 0.1 22
  176.0685 0.4 88
  177.0702 0.2 44
  180.0738 0.1 22
  181.0629 0.2 44
  187.0633 0.1 22
  187.0762 0.1 22
  192.0597 0.1 22
  193.0708 0.2 44
  195.0783 1.4 310
  196.0423 0.1 22
  196.0533 0.8 177
  197.0543 0.2 44
  197.0675 0.2 44
  198.069 0.7 155
  201.0614 0.4 88
  207.0818 0.2 44
  208.048 0.2 44
  210.0522 0.3 66
  211.0735 0.6 133
  213.0549 0.1 22
  213.0961 0.2 44
  217.0663 0.1 22
  219.0797 0.1 22
  221.0511 0.1 22
  223.0748 1.2 266
  224.0419 0.6 133
  224.0538 0.4 88
  225.0517 0.2 44
  226.0455 0.1 22
  226.0643 4.5 999
  234.0694 0.1 22
  235.0459 0.1 22
  235.0801 0.6 133
  236.0428 0.5 111
  237.0519 0.1 22
  238.0648 0.7 155
  239.0693 0.9 199
  241.0861 1.6 355
  241.1062 0.1 22
  242.0621 0.8 177
  247.0847 0.4 88
  249.052 0.1 22
  250.0661 0.4 88
  251.0717 0.8 177
  252.0393 2.4 532
  254.0549 1.8 399
  263.0653 0.3 66
  267.0698 0.9 199
  269.0767 0.5 111
  269.0977 0.1 22
  278.0588 1.9 421
  281.1157 0.2 44
  304.0324 0.1 22
  306.0318 0.2 44
  306.0541 0.7 155
  334.0431 1.2 266
//