ACCESSION: MSBNK-BAFG-CSL23111012715
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0uxr-0900000000-8a76ff61d7664415031b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0332 0.2 48
  68.0493 0.1 24
  68.9986 0.2 48
  70.065 0.2 48
  77.0401 0.2 48
  95.0156 0.1 24
  98.0596 0.1 24
  114.0472 0.2 48
  115.0548 1 243
  127.0591 0.3 73
  128.0612 0.3 73
  128.0736 0.1 24
  139.0543 2.4 584
  140.0609 0.9 219
  141.0708 0.4 97
  150.0439 0.3 73
  150.0521 0.1 24
  151.0535 1 243
  152.0624 4.1 999
  163.0555 0.6 146
  164.0587 0.4 97
  165.0691 1.7 414
  166.0761 0.1 24
  167.0534 0.1 24
  168.0576 0.9 219
  169.0648 0.5 121
  170.0736 0.2 48
  176.0629 1.5 365
  176.0763 0.1 24
  177.0698 0.4 97
  178.0752 0.4 97
  179.0499 0.5 121
  180.0583 0.5 121
  181.0522 0.4 97
  189.0704 0.5 121
  194.0777 0.3 73
  197.056 0.5 121
  226.0697 0.5 121
//