ACCESSION: MSBNK-BAFG-CSL2311092405
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00kf-6900000000-ab751f1e70f30f14df08
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  40.0217 0.1 90
  41.0063 0.6 544
  41.0141 0.3 272
  41.9989 0.2 181
  42.0088 0.1 90
  65.0042 0.1 90
  65.0384 0.2 181
  66.0004 0.5 454
  66.012 0.2 181
  67.018 0.1 90
  68.9994 0.4 363
  69.0122 0.1 90
  78.0119 0.1 90
  84.0104 0.2 181
  89.0382 0.1 90
  92.0268 1.1 999
  93.0333 0.2 181
  96.0093 0.1 90
  101.0408 0.3 272
  108.0218 0.2 181
  109.0321 0.2 181
  115.0547 0.2 181
  117.0296 0.1 90
  117.0361 0.2 181
  120.0169 0.2 181
  130.0403 0.1 90
  134.0265 0.1 90
  135.0477 0.2 181
  141.0336 0.2 181
  143.0489 0.5 454
  145.0318 0.4 363
  151.0552 0.1 90
  155.0484 0.1 90
  158.0375 0.4 363
  167.048 0.6 544
  171.0409 0.3 272
  171.049 0.3 272
  172.0534 0.1 90
  173.0289 0.4 363
  173.0637 0.1 90
  174.0359 0.1 90
  180.0632 0.2 181
  182.0357 0.2 181
  183.0482 0.2 181
  187.0305 0.1 90
  187.0436 0.1 90
  195.0433 0.2 181
  196.0535 0.2 181
  198.0369 0.1 90
  210.0344 0.2 181
  224.049 0.1 90
  227.0363 0.1 90
//