ACCESSION: MSBNK-BAFG-CSL2311106700
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0j7m-0980000000-37fe461a93415ff45af1
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  55.0239 0.4 24
  58.0681 0.9 55
  68.9988 0.5 30
  70.0679 1.1 67
  79.0189 0.4 24
  83.0143 0.9 55
  86.0611 0.5 30
  95.0142 0.5 30
  97.0281 0.5 30
  98.0601 3.9 239
  107.0108 0.6 36
  109.0281 0.5 30
  115.0553 1.4 85
  117.0686 2.4 147
  123.0067 0.6 36
  126.0535 0.7 42
  127.0537 12.4 759
  128.0613 3.6 220
  129.069 3 183
  137.02 0.5 30
  139.0532 0.6 36
  141.0706 0.6 36
  145.0644 5.8 355
  151.0009 0.6 36
  151.0606 0.6 36
  152.0605 1.5 91
  153.0192 0.9 55
  153.0705 1.2 73
  154.0468 0.6 36
  155.0491 6 367
  155.0866 0.8 49
  156.057 1.3 79
  157.0645 2.1 128
  159.0793 0.7 42
  160.06 0.6 36
  165.0687 3.1 189
  167.0854 0.6 36
  168.0567 1.7 104
  169.0613 1.1 67
  171.0808 0.8 49
  173.0594 0.8 49
  174.0647 0.5 30
  176.0616 0.6 36
  177.0681 0.4 24
  178.0772 1.2 73
  179.0878 0.6 36
  180.0544 1.1 67
  181.0662 1.2 73
  182.0731 0.8 49
  183.0798 0.8 49
  184.0519 11.1 680
  185.0593 1.5 91
  186.065 0.4 24
  187.0389 1.6 98
  187.074 1.4 85
  189.0682 1 61
  192.0588 0.5 30
  193.0634 0.5 30
  195.0802 0.9 55
  196.0515 2 122
  197.0599 1.4 85
  198.0671 0.9 55
  199.077 0.6 36
  201.0548 10.6 649
  205.0634 0.8 49
  208.0503 0.4 24
  209.058 0.9 55
  210.0658 0.5 30
  211.0772 3.7 226
  212.0464 16.3 999
  213.0526 3.7 226
  214.0642 0.6 36
  221.0597 1.4 85
  223.0736 1 61
  224.0478 1 61
  226.0621 1.8 110
  227.0654 0.7 42
  233.0572 0.6 36
  234.0649 0.5 30
  235.0772 0.9 55
  236.0455 1.4 85
  237.054 1.6 98
  238.0588 0.5 30
  239.033 0.7 42
  239.0734 1.9 116
  240.0421 5.8 355
  241.0497 0.5 30
  242.0585 4.1 251
  251.0697 1.3 79
  252.0415 0.7 42
  253.0467 0.9 55
  254.057 3.7 226
  258.053 2 122
  261.0462 0.7 42
  263.0719 0.6 36
  264.04 0.6 36
  265.0467 0.5 30
  266.0559 0.8 49
  267.0644 0.7 42
  268.0362 10 612
  270.0539 0.5 30
  279.063 0.5 30
  283.057 1.8 110
  294.0559 1.4 85
  322.0439 1.1 67
  350.0448 1.3 79
//