ACCESSION: MSBNK-BAFG-CSL2311106696
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0wmi-0491000000-58b718db7606f6b81708
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  58.0696 1.4 57
  68.9994 0.4 16
  70.0684 0.6 24
  82.0673 0.4 16
  83.0139 1.4 57
  86.0621 0.8 32
  97.0291 0.6 24
  98.06 7.8 319
  109.028 0.9 36
  115.0546 1.2 49
  117.07 1.3 53
  123.0096 1 40
  125.0225 0.4 16
  126.0518 0.8 32
  127.0537 7.3 298
  128.0621 2.2 90
  129.0697 2.6 106
  137.0231 1.3 53
  141.0691 0.9 36
  144.0569 0.5 20
  145.0641 8 327
  152.0647 1.1 45
  153.018 0.6 24
  153.0686 0.7 28
  154.0496 1.5 61
  155.0497 7.3 298
  155.0884 0.5 20
  156.056 0.4 16
  157.0639 2.2 90
  159.0789 1 40
  160.0512 0.7 28
  165.0689 2.2 90
  167.0862 0.5 20
  168.0558 0.8 32
  169.0642 0.7 28
  171.0793 1 40
  173.0576 1.6 65
  174.0646 0.9 36
  175.0748 0.8 32
  177.0711 0.8 32
  178.079 0.8 32
  179.0859 0.7 28
  181.0636 1.2 49
  182.0753 0.5 20
  183.0813 1.7 69
  184.0511 7.1 290
  185.059 2 81
  186.0314 0.6 24
  186.0636 0.4 16
  187.0383 1.1 45
  187.0721 1.1 45
  189.0714 0.4 16
  193.0644 1.5 61
  195.0799 2.2 90
  196.0501 1.3 53
  197.0627 1.2 49
  198.0668 1.1 45
  199.0741 0.9 36
  201.0547 24.4 999
  205.0626 1.1 45
  207.0793 0.7 28
  208.0451 0.5 20
  208.0624 0.7 28
  209.0606 0.7 28
  210.0693 0.9 36
  211.0404 0.6 24
  211.0754 6.6 270
  212.046 14.8 605
  213.0536 7.4 302
  214.0643 0.6 24
  221.0586 1.2 49
  223.078 1.6 65
  224.0482 1.2 49
  225.0505 0.7 28
  226.0627 1.7 69
  227.0704 1.1 45
  229.0479 0.4 16
  233.0586 0.7 28
  234.0655 0.5 20
  235.0762 1.9 77
  236.0452 0.9 36
  237.0542 1.4 57
  238.063 0.9 36
  239.0333 0.7 28
  239.07 3.7 151
  240.0419 9.2 376
  241.0516 0.6 24
  242.0577 4.8 196
  249.0558 0.7 28
  250.066 0.4 16
  251.0708 2.1 85
  252.0433 3 122
  253.0488 1.2 49
  254.0573 6.5 266
  255.0674 0.9 36
  257.0804 0.6 24
  258.0517 3.9 159
  261.0554 0.7 28
  263.0367 0.6 24
  263.07 2.1 85
  264.0437 0.6 24
  265.0502 1.1 45
  266.0575 1.9 77
  267.0665 1.5 61
  267.2044 1 40
  268.036 23.3 953
  270.0494 0.7 28
  270.0573 1 40
  273.0736 0.4 16
  277.0543 0.7 28
  279.0652 2.7 110
  283.06 9.5 388
  289.0508 0.7 28
  291.0629 0.7 28
  292.0362 1.5 61
  294.0517 3.1 126
  297.0991 1.1 45
  307.0645 1.3 53
  320.0328 1 40
  321.0424 1.3 53
  322.0471 5.1 208
  335.0552 0.8 32
  337.0657 0.5 20
  347.0485 0.4 16
  350.0443 10.7 438
  365.0659 0.5 20
  376.0893 0.5 20
//