ACCESSION: MSBNK-BAFG-CSL2311106689
RECORD_TITLE: Oxytetracycline; 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$NAME: Oxytetracycline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₄N₂O₉
CH$EXACT_MASS: 460.1482
CH$SMILES: CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)
CH$LINK: CAS 79-57-2
CH$LINK: INCHIKEY OWFJMIVZYSDULZ-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 5.586 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 461.1555
MS$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$SPLASH: splash10-0059-0910000000-32861d880b7845e0c35e
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  58.069 0.6 34
  69.0005 0.6 34
  70.0678 0.8 46
  75.0253 0.4 23
  77.0407 2 116
  79.0203 0.5 29
  83.015 0.5 29
  89.0413 0.5 29
  91.0543 0.9 52
  98.0613 1.6 92
  101.0376 0.7 40
  102.0485 0.7 40
  115.054 3.8 220
  116.0608 0.6 34
  117.0699 1.2 69
  126.0458 1.6 92
  127.0543 17.2 999
  128.0617 11.4 662
  129.0697 2.7 156
  131.0495 0.9 52
  139.0539 2.5 145
  140.062 0.9 52
  141.0323 0.4 23
  141.0684 1.1 63
  144.0589 0.7 40
  145.0638 1.8 104
  151.0533 0.9 52
  152.0617 4.5 261
  153.0688 1.9 110
  155.049 3.6 209
  156.0572 1.6 92
  157.0644 1.4 81
  163.0579 0.8 46
  164.0617 1.3 75
  165.0696 4.6 267
  167.0835 0.5 29
  168.0567 2.9 168
  169.0645 1.1 63
  173.0584 0.6 34
  176.0619 1 58
  177.0693 0.5 29
  178.0787 1.6 92
  180.0568 0.5 29
  181.0649 2 116
  182.0718 0.6 34
  183.0437 0.9 52
  184.052 16.5 958
  186.0295 0.6 34
  187.0395 1.4 81
  187.0736 0.5 29
  189.0683 1.1 63
  193.0643 0.5 29
  195.0783 0.6 34
  196.0517 1.8 104
  197.0612 0.7 40
  201.056 1.4 81
  205.0646 0.9 52
  208.0535 0.5 29
  209.0569 0.7 40
  210.0678 0.9 52
  211.0785 0.8 46
  212.0477 5.4 313
  213.0563 1.2 69
  221.0595 0.6 34
  226.0648 0.4 23
  237.054 1 58
  240.0436 0.7 40
  242.0566 1.3 75
  249.0571 0.4 23
  265.0488 0.6 34
  268.0436 0.4 23
//