ACCESSION: MSBNK-BAFG-CSL2311092413
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$FOCUSED_ION: PRECURSOR_M/Z 459.1409
MS$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$SPLASH: splash10-00di-2930000000-fbb440200c1f611d349e
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  41.0065 0.7 279
  42.0035 0.4 159
  44.9989 0.1 39
  65.9993 0.3 119
  67.0182 0.4 159
  68.9967 0.4 159
  79.0204 0.4 159
  83.0129 0.1 39
  84.0075 0.3 119
  91.0182 0.4 159
  92.0272 1.6 639
  93.0332 0.9 359
  95.0143 0.5 199
  96.0081 0.3 119
  96.9927 0.4 159
  107.0481 0.3 119
  108.024 0.5 199
  109.0305 0.4 159
  115.0569 0.2 79
  117.0329 1 399
  120.0143 0.1 39
  121.0307 0.2 79
  122.0272 0.2 79
  123.0079 0.2 79
  124.0143 0.3 119
  125.0219 0.1 39
  130.0384 0.3 119
  134.0281 0.4 159
  135.0449 1.9 759
  135.0637 0.3 119
  139.0154 0.6 239
  141.0362 0.2 79
  143.0504 0.9 359
  144.0578 0.8 319
  145.0304 0.7 279
  145.0686 0.2 79
  149.0357 0.3 119
  151.0292 0.1 39
  151.0594 0.2 79
  155.0499 0.3 119
  157.0671 0.2 79
  158.0382 1.1 439
  159.0462 0.8 319
  161.0248 0.7 279
  163.0445 0.4 159
  167.0518 0.2 79
  169.0694 0.3 119
  171.045 2.5 999
  172.0542 1.8 719
  173.0224 0.5 199
  173.0624 1.7 679
  174.0311 0.4 159
  174.0374 0.2 79
  179.0523 0.5 199
  180.0507 0.2 79
  180.0626 0.3 119
  181.0639 0.4 159
  182.0345 0.3 119
  183.0488 0.5 199
  183.0877 0.2 79
  185.025 0.2 79
  187.041 0.9 359
  195.0479 1.1 439
  196.0567 0.9 359
  197.0579 0.6 239
  198.0356 0.2 79
  199.0366 0.1 39
  199.0838 0.3 119
  201.06 0.4 159
  203.0364 0.2 79
  207.0451 0.2 79
  208.0612 0.6 239
  209.0595 0.5 199
  210.0251 0.3 119
  210.0623 0.2 79
  211.0387 0.9 359
  218.0657 0.1 39
  219.0499 0.2 79
  223.0335 0.3 119
  224.0465 0.9 359
  225.0528 1.3 519
  226.0334 0.4 159
  227.0305 0.6 239
  233.0705 0.2 79
  235.0383 0.5 199
  235.0659 0.2 79
  237.0553 0.5 199
  239.034 0.2 79
  249.0566 0.1 39
  252.0432 0.2 79
  253.0543 1.2 479
  255.0335 0.6 239
  261.049 0.6 239
  287.0751 0.2 79
//