ACCESSION: MSBNK-BAFG-CSL23111012706
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0fvl-1091000000-65dcbf8c57e0109693c6
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  46.0652 0.1 28
  58.0627 0.1 28
  68.0494 0.1 28
  70.0636 0.3 85
  84.044 0.1 28
  86.0602 0.2 57
  98.0596 2.4 685
  115.0553 0.1 28
  121.0324 0.1 28
  126.0543 0.1 28
  137.0202 0.1 28
  154.0496 0.8 228
  165.074 0.2 57
  167.0817 0.1 28
  168.0577 0.1 28
  177.0698 0.1 28
  192.052 0.1 28
  194.0423 0.1 28
  195.0858 0.9 256
  198.0609 0.3 85
  201.0242 0.3 85
  211.0756 0.1 28
  213.0932 0.5 142
  220.0476 0.1 28
  221.0595 0.1 28
  223.0723 1.3 371
  223.088 0.3 85
  224.0511 0.4 114
  226.0641 3.5 999
  227.0681 0.1 28
  233.0621 0.3 85
  235.0742 0.3 85
  235.0913 0.1 28
  236.0479 0.5 142
  238.0607 0.2 57
  239.0688 0.8 228
  241.0882 2.8 799
  242.0557 0.9 256
  243.0631 0.2 57
  247.0652 0.1 28
  247.0907 0.1 28
  249.0582 0.1 28
  250.0543 0.1 28
  251.0544 0.1 28
  251.0717 0.9 256
  252.0447 3.1 884
  254.0551 0.6 171
  254.0685 0.5 142
  257.0908 0.3 85
  263.0703 0.6 171
  263.0847 0.1 28
  267.0478 0.1 28
  267.0632 2.2 627
  269.0805 2.3 656
  275.0656 0.1 28
  278.0628 1.4 399
  281.098 0.1 28
  281.1169 0.1 28
  291.0711 1.3 371
  293.0735 0.5 142
  293.0882 0.1 28
  294.0611 0.1 28
  296.1246 0.1 28
  296.1355 0.2 57
  303.0567 0.1 28
  304.045 0.4 114
  306.0595 0.4 114
  321.0667 0.5 142
  334.0486 1.9 542
  337.0767 0.5 142
  349.0689 0.2 57
//