ACCESSION: MSBNK-BAFG-CSL2311106685
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0059-0930000000-00d98c353b2976ef423c
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  55.0214 0.4 20
  58.0683 1.1 57
  69.0022 0.5 26
  70.0671 0.9 47
  77.0403 1.2 62
  79.0209 0.5 26
  86.062 0.4 20
  91.0568 1 52
  95.0132 0.4 20
  98.0619 2.6 135
  115.053 3.2 167
  117.0684 1.7 88
  123.0063 0.6 31
  126.0483 1.1 57
  127.0545 18.5 967
  128.0616 7.7 402
  129.0688 2.9 151
  131.0505 0.5 26
  137.0218 0.4 20
  139.054 1.2 62
  140.063 0.5 26
  141.0686 1.3 67
  144.0598 1.1 57
  145.0643 4 209
  151.0557 0.5 26
  152.0607 2.5 130
  153.0173 0.5 26
  153.0682 1.2 62
  155.048 6 313
  155.0872 0.5 26
  156.0571 0.9 47
  157.0626 2.1 109
  160.0476 0.4 20
  163.0515 0.8 41
  164.0613 1 52
  165.0696 4.2 219
  167.0513 0.5 26
  167.0872 0.4 20
  168.0561 3.2 167
  169.0639 0.7 36
  171.045 0.5 26
  171.0815 0.8 41
  173.0606 0.9 47
  176.0639 1.1 57
  177.0669 1 52
  178.0794 1.8 94
  179.0829 0.4 20
  180.0592 0.6 31
  181.0624 1.9 99
  182.0701 0.7 36
  183.0794 0.8 41
  184.0517 19.1 999
  185.0592 1.5 78
  186.0318 0.9 47
  186.0779 0.4 20
  187.0383 1.7 88
  187.0732 0.6 31
  189.071 1.4 73
  192.0539 0.8 41
  193.0636 0.6 31
  195.0785 0.8 41
  196.0519 2.3 120
  197.0614 1.2 62
  198.0696 0.8 41
  201.0533 3.9 203
  205.065 1 52
  208.0477 0.6 31
  209.0654 0.4 20
  210.0659 0.8 41
  211.0382 0.6 31
  211.0753 2 104
  212.0464 12.9 674
  213.0546 1.8 94
  214.058 0.5 26
  221.0582 0.7 36
  223.0753 0.9 47
  224.0444 0.7 36
  225.0512 0.4 20
  226.0619 1.3 67
  233.0589 0.4 20
  236.0499 0.8 41
  237.0566 0.8 41
  238.0632 0.9 47
  239.0335 0.6 31
  239.0696 0.7 36
  240.0424 1.9 99
  242.0569 1.8 94
  250.0579 0.5 26
  252.049 0.5 26
  254.0547 1.1 57
  258.0511 0.9 47
  265.0501 1 52
  266.0592 1 52
  268.0351 2.9 151
  321.0445 0.6 31
//