ACCESSION: MSBNK-BAFG-CSL23111012705
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00os-0940000000-c522f3925557b52778e0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  41.0417 0.1 27
  42.0341 0.1 27
  58.069 0.1 27
  70.0657 0.1 27
  98.0598 0.9 249
  115.0582 0.3 83
  139.0486 0.3 83
  139.0567 0.1 27
  140.0609 0.4 111
  144.0553 0.1 27
  147.0473 0.3 83
  152.0623 1.8 499
  153.0688 0.2 55
  157.0677 0.1 27
  164.0711 0.2 55
  165.0704 1 277
  167.0859 0.3 83
  168.0576 1.8 499
  169.0686 0.3 83
  170.0703 0.1 27
  171.0408 0.1 27
  171.075 0.1 27
  176.0641 0.7 194
  177.0708 0.5 138
  178.0781 0.5 138
  180.0565 1.2 333
  181.0677 0.6 166
  187.0826 0.2 55
  189.0664 0.2 55
  189.0786 0.1 27
  192.0626 0.3 83
  195.0803 0.2 55
  195.0955 0.1 27
  196.0475 0.6 166
  196.0537 0.8 222
  197.0476 0.1 27
  197.0681 0.4 111
  198.0691 0.4 111
  204.0582 0.3 83
  205.0727 0.4 111
  208.0474 0.1 27
  210.0726 0.5 138
  213.0517 0.3 83
  220.0465 0.1 27
  221.0554 0.1 27
  223.0785 0.5 138
  224.0424 0.5 138
  225.0637 0.2 55
  226.0625 3.6 999
  237.0649 0.1 27
  238.0675 0.4 111
  242.0453 0.2 55
  252.0404 0.2 55
  252.0545 0.1 27
  254.0477 0.3 83
//