ACCESSION: MSBNK-BAFG-CSL2311092411
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$FOCUSED_ION: PRECURSOR_M/Z 459.1409
MS$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$SPLASH: splash10-0fki-0970000000-6090a0d5ade8d3cca88f
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  68.9992 0.4 59
  79.0184 0.4 59
  83.0149 0.4 59
  92.0299 0.4 59
  93.0337 0.3 44
  95.0119 0.4 59
  96.9935 0.7 104
  108.0199 0.4 59
  109.0294 0.8 119
  111.0088 0.6 89
  123.0084 0.5 74
  124.9871 0.4 59
  125.0225 0.4 59
  134.0389 0.4 59
  135.0091 0.8 119
  135.0457 6.2 924
  139.0168 0.9 134
  144.0572 0.8 119
  145.0292 0.4 59
  150.0216 0.6 89
  151.0307 0.3 44
  156.061 0.5 74
  158.0378 0.7 104
  159.0454 0.9 134
  161.0241 2.8 417
  162.0309 0.4 59
  163.0061 0.4 59
  163.0367 1 149
  164.0117 0.7 104
  169.0609 0.6 89
  171.0455 2 298
  172.0532 4.8 715
  173.0224 0.8 119
  173.0604 4.5 670
  174.0348 1.5 223
  178.0127 0.4 59
  183.0514 0.7 104
  183.0839 1 149
  185.0632 0.8 119
  186.0292 0.4 59
  187.0393 1.9 283
  188.0413 0.5 74
  189.0512 0.5 74
  191.0355 0.5 74
  195.0419 0.5 74
  195.0851 0.4 59
  196.054 1.3 193
  197.0609 1.6 238
  198.0329 0.4 59
  199.082 0.8 119
  200.0476 0.4 59
  201.0555 2.4 357
  203.0365 0.5 74
  209.0611 1.9 283
  210.0682 0.8 119
  211.044 1.1 164
  211.0765 1.3 193
  213.0589 0.3 44
  215.0714 0.4 59
  219.0482 0.4 59
  221.0645 0.6 89
  223.0789 0.7 104
  224.045 1.5 223
  225.0567 1.9 283
  225.0928 0.5 74
  227.0384 0.8 119
  227.0727 0.9 134
  231.0322 0.4 59
  235.0394 2.4 357
  235.0838 0.5 74
  237.0536 0.7 104
  238.0688 0.4 59
  239.0311 0.4 59
  239.074 1.3 193
  243.0678 0.5 74
  249.0554 0.7 104
  251.0738 0.5 74
  252.0407 0.9 134
  252.1061 0.8 119
  253.0517 6.7 999
  254.059 0.8 119
  255.0302 0.5 74
  255.0636 0.8 119
  256.0397 0.5 74
  261.0559 0.4 59
  265.0609 0.4 59
  274.0681 0.4 59
  276.0451 0.5 74
  279.0676 0.3 44
  293.0438 0.4 59
//