ACCESSION: MSBNK-BAFG-CSL2311092409
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$FOCUSED_ION: PRECURSOR_M/Z 459.1409
MS$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$SPLASH: splash10-00dr-1950000000-feaa81e385a4836eedee
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  41.0056 0.4 75
  42.0012 0.4 75
  66.0005 0.3 56
  68.9991 0.5 94
  79.0196 0.5 94
  83.0127 0.5 94
  84.0086 0.7 131
  91.0203 0.3 56
  92.0262 1 188
  93.0336 0.8 150
  95.0126 0.4 75
  96.9944 0.5 94
  97.0277 0.5 94
  108.0197 0.6 113
  109.028 0.6 113
  111.0093 0.4 75
  117.0351 0.8 150
  123.0086 0.7 131
  126.0562 0.5 94
  131.0435 0.5 94
  133.0218 0.4 75
  134.0279 0.4 75
  135.0446 4.8 904
  137.0219 0.3 56
  139.0101 0.3 56
  139.0189 0.4 75
  143.0488 0.6 113
  144.0587 1.1 207
  145.0256 0.3 56
  149.0159 0.3 56
  149.9968 0.3 56
  150.0198 0.6 113
  151.0049 0.3 56
  157.0666 0.3 56
  158.0371 1.3 245
  159.044 1.1 207
  161.0237 1.7 320
  162.0189 0.6 113
  163.0322 0.4 75
  164.014 0.3 56
  165.0784 0.3 56
  169.0652 0.8 150
  171.0434 1.8 339
  172.0517 4 753
  173.0255 0.6 113
  173.0597 4.7 885
  174.0316 1.4 263
  177.0292 0.7 131
  178.0112 0.4 75
  180.0613 0.4 75
  181.0673 0.6 113
  183.0428 0.3 56
  183.0821 0.4 75
  185.0614 0.8 150
  187.0406 2.1 395
  188.0483 0.4 75
  195.0429 0.5 94
  196.0535 1.3 245
  197.064 1.4 263
  199.0442 0.4 75
  199.071 0.3 56
  201.0568 1.3 245
  203.0411 0.5 94
  207.0417 0.5 94
  208.0467 0.4 75
  209.0611 1.4 263
  210.031 0.4 75
  210.065 0.5 94
  211.0421 0.8 150
  211.0809 0.3 56
  219.0426 0.3 56
  221.0585 0.6 113
  222.0648 0.4 75
  223.0766 0.7 131
  224.0457 1.5 282
  225.0563 2.1 395
  225.0918 0.3 56
  233.0625 0.4 75
  235.0374 1.3 245
  235.0803 0.4 75
  237.0547 0.9 169
  238.0695 0.4 75
  239.0332 0.6 113
  245.0573 0.5 94
  248.0426 0.4 75
  249.0611 0.5 94
  251.0358 0.7 131
  252.0408 0.8 150
  253.0518 5.3 999
  255.0348 1.3 245
  264.0866 0.4 75
  265.0522 0.5 94
  291.0765 0.7 131
//