ACCESSION: MSBNK-BAFG-CSL23111012712
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udr-0900000000-9f657a1722e3a2a2467a
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.0507 0.1 38
  68.9955 0.1 38
  77.0362 0.2 76
  89.0379 0.1 38
  91.0528 0.1 38
  102.0478 0.1 38
  113.0398 0.2 76
  114.0452 0.1 38
  115.0529 0.9 345
  126.0431 0.3 115
  126.0537 0.1 38
  127.0524 0.2 76
  137.0383 0.1 38
  138.0421 0.1 38
  139.0544 2.4 922
  140.0621 0.4 153
  144.0621 0.1 38
  150.0447 0.9 345
  151.0529 1.2 461
  152.062 2.6 999
  153.0768 0.1 38
  162.0436 0.2 76
  163.0546 0.7 268
  164.0638 0.1 38
  165.0686 0.5 192
  168.055 0.4 153
  169.0587 0.1 38
  175.0529 0.3 115
  176.0603 0.5 192
  179.0615 0.1 38
  187.0623 0.2 76
  188.0631 0.1 38
//