ACCESSION: MSBNK-BAFG-CSL23111012700
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0j4r-1598500000-cb1df04a0315da76ad42
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  86.0599 0.3 34
  98.06 1.7 192
  126.0548 1 113
  126.0644 0.1 11
  139.0264 0.1 11
  147.0718 0.2 22
  154.0497 8.3 942
  207.0369 0.1 11
  211.0838 0.1 11
  213.0967 0.2 22
  223.0766 0.2 22
  226.0633 0.1 11
  235.0751 0.2 22
  237.0627 0.2 22
  239.0705 0.3 34
  241.0878 1.8 204
  243.0581 0.2 22
  243.0657 0.1 11
  243.073 0.1 11
  251.0744 0.6 68
  252.0354 0.1 11
  253.0862 0.1 11
  253.0963 0.1 11
  255.0609 0.2 22
  255.0692 0.2 22
  257.0723 0.2 22
  257.0852 1.3 147
  267.0674 2.7 306
  269.0812 3.5 397
  278.0521 0.2 22
  279.0699 0.5 56
  291.0613 1.2 136
  293.0808 0.6 68
  296.121 0.2 22
  296.1397 0.2 22
  297.0825 1 113
  309.0934 0.2 22
  319.0637 1.7 192
  321.0779 2.6 295
  334.0441 0.3 34
  334.0569 0.1 11
  337.0688 6.5 737
  349.0722 2 227
  349.0925 0.1 11
  365.0586 0.8 90
  365.0791 0.6 68
  392.101 0.6 68
  392.1235 0.5 56
  410.1286 8.8 999
  427.164 0.2 22
  428.1375 0.5 56
//