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MassBank Record: MSBNK-BAFG-CSL2311106700

Oxytetracycline; LC-ESI-QTOF; MS2; 80 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311106700
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0j7m-0980000000-37fe461a93415ff45af1
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  55.0239 0.4 24
  58.0681 0.9 55
  68.9988 0.5 30
  70.0679 1.1 67
  79.0189 0.4 24
  83.0143 0.9 55
  86.0611 0.5 30
  95.0142 0.5 30
  97.0281 0.5 30
  98.0601 3.9 239
  107.0108 0.6 36
  109.0281 0.5 30
  115.0553 1.4 85
  117.0686 2.4 147
  123.0067 0.6 36
  126.0535 0.7 42
  127.0537 12.4 759
  128.0613 3.6 220
  129.069 3 183
  137.02 0.5 30
  139.0532 0.6 36
  141.0706 0.6 36
  145.0644 5.8 355
  151.0009 0.6 36
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  152.0605 1.5 91
  153.0192 0.9 55
  153.0705 1.2 73
  154.0468 0.6 36
  155.0491 6 367
  155.0866 0.8 49
  156.057 1.3 79
  157.0645 2.1 128
  159.0793 0.7 42
  160.06 0.6 36
  165.0687 3.1 189
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  184.0519 11.1 680
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  264.04 0.6 36
  265.0467 0.5 30
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  267.0644 0.7 42
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  270.0539 0.5 30
  279.063 0.5 30
  283.057 1.8 110
  294.0559 1.4 85
  322.0439 1.1 67
  350.0448 1.3 79
//

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