ACCESSION: MSBNK-BAFG-CSL2311106698
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$FOCUSED_ION: PRECURSOR_M/Z 461.1555
MS$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$SPLASH: splash10-004i-1900000000-bab832a4f788532f524a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  55.0227 0.4 22
  58.0689 0.8 44
  65.0442 0.4 22
  68.9994 0.8 44
  70.0675 0.7 38
  75.0371 0.4 22
  76.0351 0.6 33
  77.0407 5.2 288
  78.0478 0.6 33
  89.0407 0.7 38
  91.0559 1.9 105
  98.0597 0.4 22
  101.0372 1.4 77
  102.0467 4.1 227
  103.0568 0.5 27
  113.0385 1.1 61
  114.0442 0.7 38
  115.0547 7.7 427
  116.0612 0.8 44
  117.0682 0.6 33
  126.0458 4.1 227
  127.0533 13.7 760
  128.0621 18 999
  129.0679 1 55
  131.0498 1.3 72
  138.0463 0.5 27
  139.0538 5.8 321
  140.0611 1.5 83
  141.0701 1 55
  143.049 0.4 22
  150.0457 0.9 49
  151.0547 2.8 155
  152.0622 6.3 349
  153.0713 1.7 94
  155.0485 3.1 172
  156.0559 1 55
  163.0546 2.4 133
  164.061 1.2 66
  165.0694 3.6 199
  168.0564 2 111
  176.0627 1.7 94
  178.0742 0.5 27
  181.0642 0.8 44
  183.044 0.6 33
  184.0524 3.5 194
  187.0408 0.6 33
  196.0502 0.7 38
//