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MassBank Record: MSBNK-BAFG-CSL2311092415

Oxytetracycline; LC-ESI-QTOF; MS2; 60 V

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

ACCESSION: MSBNK-BAFG-CSL2311092415
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0w99-0790000000-bbbf8389f2974376e579
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  79.0192 0.5 63
  84.0086 0.5 63
  87.0097 0.5 63
  92.0274 0.5 63
  95.0142 0.4 50
  96.9937 0.5 63
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  108.0226 0.5 63
  111.0072 0.9 113
  124.0175 0.8 101
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  125.0234 0.4 50
  126.0578 0.5 63
  134.0265 0.5 63
  135.0089 0.6 75
  135.045 6.5 821
  137.025 0.6 75
  138.0331 0.5 63
  139.0154 1.1 139
  144.0605 0.4 50
  145.0289 0.6 75
  149.0201 0.4 50
  150.0199 0.7 88
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  157.0697 0.5 63
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  159.0475 0.8 101
  161.0251 2.8 354
  162.0261 1.2 151
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  163.0338 2.5 316
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  164.0367 0.4 50
  171.044 0.9 113
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  173.0595 5 632
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  222.0693 0.6 75
  223.0772 1 126
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  225.0948 1.1 139
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  265.0559 0.8 101
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  277.0501 0.8 101
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  289.055 0.5 63
  289.0712 0.9 113
  290.0543 0.6 75
  291.0649 0.6 75
  292.0463 0.5 63
  317.053 0.4 50
  319.0623 0.4 50
  374.1275 0.7 88
//

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