ACCESSION: MSBNK-BAFG-CSL2311106688
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$FOCUSED_ION: PRECURSOR_M/Z 461.1555
MS$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$SPLASH: splash10-004i-1900000000-3815e8121d442a1a3743
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  58.0673 0.6 43
  65.0424 0.5 36
  68.999 0.5 36
  70.0679 0.5 36
  75.0258 1.1 80
  77.0403 5.3 386
  78.0494 1 72
  89.0386 0.6 43
  91.0541 1.8 131
  101.0386 1.7 123
  102.0461 3.6 262
  103.054 0.4 29
  113.0392 0.9 65
  114.0463 0.8 58
  115.0533 6.9 503
  116.0606 0.6 43
  125.038 0.4 29
  126.0458 4.5 328
  127.0532 8.3 605
  128.0615 13.7 999
  131.0538 0.4 29
  139.0533 5.9 430
  140.0593 0.6 43
  141.066 0.7 51
  143.0473 0.5 36
  150.0462 1.1 80
  151.0531 1.6 116
  152.0608 4.9 357
  153.0687 0.7 51
  155.0481 1.6 116
  157.0632 0.7 51
  163.053 2.2 160
  164.0619 1.2 87
  165.0695 2.4 175
  168.0556 1.3 94
  176.0608 1.2 87
  181.0674 0.4 29
  183.0451 0.4 29
  184.0482 0.8 58
  187.0555 0.6 43
//