ACCESSION: MSBNK-BAFG-CSL2311092402
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0006-6900000000-fcc97569ddf54620a681
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  41.0072 0.5 384
  41.016 0.1 76
  41.0292 0.2 153
  42.0009 0.3 230
  42.0142 0.2 153
  51.0247 0.3 230
  55.0253 0.1 76
  65.0035 0.3 230
  65.0383 0.1 76
  65.9988 0.3 230
  66.0077 0.2 153
  66.0139 0.1 76
  67.0177 0.1 76
  68.9944 0.1 76
  69.0013 0.2 153
  79.0179 0.2 153
  84.0065 0.4 307
  89.0394 0.3 230
  91.0166 0.5 384
  92.0263 1.3 999
  92.0432 0.1 76
  93.036 0.6 461
  95.0137 0.3 230
  96.0056 0.1 76
  97.0351 0.2 153
  108.0206 0.3 230
  117.0326 0.7 537
  123.0068 0.1 76
  130.0437 0.4 307
  134.0233 0.5 384
  135.0448 0.3 230
  139.0138 0.2 153
  141.0432 0.1 76
  143.0531 1.1 845
  144.0555 0.2 153
  145.0242 0.1 76
  145.0326 0.5 384
  151.0595 0.1 76
  153.0335 0.1 76
  158.0341 0.3 230
  158.0479 0.1 76
  161.0234 0.4 307
  167.0493 0.3 230
  169.0648 0.1 76
  171.0433 0.8 614
  171.0637 0.1 76
  172.0534 0.5 384
  173.0218 0.2 153
  173.0629 0.5 384
  173.072 0.1 76
  174.0405 0.1 76
  180.0588 0.2 153
  181.0642 0.1 76
  182.0331 0.1 76
  183.0362 0.2 153
  187.0389 0.4 307
  195.0509 0.3 230
  196.0591 0.1 76
  208.0574 0.1 76
  209.056 0.3 230
  224.0506 0.4 307
  226.0331 0.2 153
//