ACCESSION: MSBNK-BAFG-CSL2311106695
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$FOCUSED_ION: PRECURSOR_M/Z 461.1555
MS$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$SPLASH: splash10-0udi-0192000000-f645822e0ebdcd0c4539
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  55.0232 0.4 10
  58.0678 0.7 18
  82.067 0.5 13
  83.0145 0.8 21
  86.0609 1 26
  98.0595 7.9 211
  107.0141 0.4 10
  109.0283 0.9 24
  115.0529 0.5 13
  117.0722 0.5 13
  123.0055 1 26
  125.0205 0.5 13
  126.0527 1.6 42
  127.0532 2.8 74
  128.0644 0.8 21
  129.0698 0.9 24
  137.0232 0.9 24
  145.0638 3.9 104
  151.0014 0.8 21
  152.0681 1 26
  153.0164 1.4 37
  154.0487 2.8 74
  155.0487 3.2 85
  155.0813 0.5 13
  156.0651 0.6 16
  157.0635 0.8 21
  165.0664 0.6 16
  173.0583 1 26
  174.0644 0.9 24
  175.0732 0.7 18
  178.9962 0.6 16
  179.0842 0.4 10
  180.066 1.1 29
  181.0647 0.6 16
  183.0767 0.5 13
  184.0495 0.9 24
  185.058 1.6 42
  187.0388 0.4 10
  187.0732 1 26
  189.0716 0.6 16
  195.0809 1.1 29
  196.0556 0.5 13
  197.0589 1.3 34
  198.0701 0.9 24
  199.0739 0.8 21
  201.054 37.3 999
  207.0782 0.9 24
  208.0588 1.1 29
  209.0608 0.5 13
  210.0664 0.6 16
  211.0381 0.5 13
  211.0747 3.9 104
  211.091 0.4 10
  212.0457 5.9 158
  213.0539 10.2 273
  217.0607 0.6 16
  223.0768 1.2 32
  224.0472 1 26
  225.0544 1 26
  226.0637 1 26
  227.0695 1.3 34
  229.0817 0.4 10
  235.073 1.9 50
  236.0437 0.4 10
  236.065 0.5 13
  237.0526 0.9 24
  238.0623 0.6 16
  239.0337 0.8 21
  239.0475 0.6 16
  239.0691 4.9 131
  240.0407 5.1 136
  241.0486 1.2 32
  242.0576 2.7 72
  247.0758 0.4 10
  249.0558 0.6 16
  250.0639 0.4 10
  251.0691 2.4 64
  252.0419 1.6 42
  253.0499 1.2 32
  254.0565 4.8 128
  255.0648 1.5 40
  257.0524 0.4 10
  257.0794 1.5 40
  258.0501 3.6 96
  259.061 0.7 18
  261.056 0.8 21
  263.0697 2 53
  264.0413 0.7 18
  265.049 1.1 29
  266.0559 1.2 32
  267.065 4 107
  267.1954 0.5 13
  268.0363 26.7 715
  269.0817 0.8 21
  270.0523 1.9 50
  273.0735 0.8 21
  278.0596 0.6 16
  279.0629 4.3 115
  281.0386 0.7 18
  283.0599 26.8 717
  285.0742 1.1 29
  289.0494 1.8 48
  291.0658 1.8 48
  292.0371 1.3 34
  294.0511 2.2 58
  297.099 2 53
  297.1148 0.5 13
  307.0258 0.4 10
  307.0609 2.3 61
  312.1216 1.7 45
  317.0415 0.8 21
  319.0661 0.4 10
  320.0303 0.8 21
  321.0487 0.6 16
  322.05 6.6 176
  323.0497 0.5 13
  335.0561 2 53
  337.0712 2.7 72
  350.0417 23.5 629
  363.0473 0.8 21
  365.0658 2.5 66
  376.0802 0.8 21
  426.118 0.5 13
//