ACCESSION: MSBNK-BAFG-CSL2311092407
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
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 NEGATIVE
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 5.586 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 459.1409
MS$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$SPLASH: splash10-00kf-9500000000-95ea906be8a71b2a8c03
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  40.022 0.1 142
  41.0071 0.7 999
  42 0.3 428
  42.0099 0.1 142
  45.0017 0.1 142
  55.0194 0.3 428
  65.0057 0.3 428
  65.0388 0.2 285
  65.9984 0.5 713
  66.0084 0.2 285
  69.0026 0.1 142
  78.0082 0.1 142
  79.0184 0.2 285
  81.033 0.1 142
  84.0082 0.2 285
  89.0388 0.1 142
  91.0175 0.1 142
  92.0263 0.7 999
  92.0395 0.1 142
  93.0336 0.2 285
  95.012 0.3 428
  108.0204 0.1 142
  109.0334 0.1 142
  117.0341 0.4 570
  120.0216 0.1 142
  123.0041 0.2 285
  139.0078 0.1 142
  141.034 0.2 285
  143.0506 0.5 713
  144.0606 0.1 142
  145.034 0.1 142
  154.0406 0.3 428
  158.0258 0.1 142
  167.0488 0.2 285
  169.0222 0.2 285
  171.0457 0.2 285
  173.022 0.2 285
  182.0382 0.1 142
  208.0381 0.3 428
//