ACCESSION: MSBNK-BAFG-CSL23111012709
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0gea-0910000000-886d4cc5dcb316ba88c8
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  41.0396 0.1 38
  42.0324 0.1 38
  55.0195 0.1 38
  70.0648 0.1 38
  86.059 0.1 38
  98.0663 0.1 38
  114.0497 0.1 38
  115.0509 0.5 192
  121.0316 0.1 38
  127.0591 0.1 38
  128.0652 0.3 115
  139.0546 0.7 268
  140.0616 0.6 230
  141.0726 0.2 76
  142.0727 0.1 38
  145.0615 0.3 115
  151.054 0.6 230
  152.0619 2.4 922
  153.0732 0.4 153
  154.0834 0.1 38
  163.052 0.2 76
  164.0631 0.3 115
  165.0707 1.4 537
  166.0793 0.1 38
  168.0566 2.6 999
  169.0633 0.5 192
  175.0604 0.1 38
  176.0601 1 384
  177.0669 0.5 192
  178.0742 0.3 115
  180.0557 1.4 537
  181.0658 0.8 307
  189.0678 0.7 268
  192.0532 0.5 192
  192.0638 0.1 38
  193.0643 0.1 38
  194.0698 0.1 38
  196.0518 1.3 499
  197.0629 0.9 345
  198.0634 0.5 192
  204.0578 0.1 38
  205.063 0.2 76
  208.0472 0.3 115
  210.0643 0.1 38
  213.0515 0.2 76
  217.0586 0.2 76
  221.0721 0.1 38
  223.0703 0.2 76
  224.0504 0.1 38
  226.0609 1.6 614
  242.0683 0.1 38
//