ACCESSION: MSBNK-BAFG-CSL2311106694
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0fc9-0159400000-967b8f83d942a19d4e37
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  86.0618 1.2 17
  98.0587 4.4 64
  126.053 3.1 45
  151 0.9 13
  152.0691 0.8 11
  154.0486 13.4 196
  173.0588 0.7 10
  180.0652 2 29
  187.0744 1.2 17
  196.0602 1.3 19
  198.0758 2.8 41
  201.0533 27.8 407
  208.0577 6.5 95
  211.0752 0.7 10
  212.049 1 14
  213.0528 5.1 74
  226.0701 11.2 164
  239.0686 4.3 62
  242.0571 0.9 13
  251.0695 0.7 10
  255.062 0.9 13
  257.0414 1.8 26
  258.0523 1.2 17
  263.0687 2 29
  266.0541 1.1 16
  267.0629 6.5 95
  268.032 2.1 30
  269.0799 0.7 10
  273.0737 3.2 46
  279.0639 2.7 39
  281.0762 0.8 11
  283.058 21.6 316
  285.0727 2.5 36
  291.0607 3.1 45
  295.0589 1.9 27
  297.0855 2.2 32
  307.0593 7.6 111
  309.0718 2.2 32
  312.1181 4 58
  317.0437 1.9 27
  319.0585 2.7 39
  321.0494 0.7 10
  322.0478 3.1 45
  325.0652 1.5 21
  334.1052 1 14
  335.0516 11.7 171
  337.069 41.9 613
  350.0407 13.2 193
  350.0985 1 14
  353.0648 2.8 41
  362.1031 1.5 21
  363.0472 7.9 115
  365.0639 34.8 509
  376.0822 1 14
  380.1115 3.6 52
  381.0588 28 410
  390.0962 2.1 30
  393.0869 1.3 19
  408.1035 10.8 158
  426.1165 68.2 999
  444.1245 2.8 41
//