ACCESSION: MSBNK-BAFG-CSL2311092416
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0h90-0692000000-dbd34bec9ad4c9f57323
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  83.0147 0.4 48
  87.0097 0.6 72
  96.9952 0.8 96
  108.023 0.7 84
  109.03 0.4 48
  111.0101 1.8 216
  123.0081 0.6 72
  124.0188 0.7 84
  124.9891 1.5 180
  125.026 1.2 144
  126.0583 0.6 72
  134.0212 0.6 72
  135.0074 0.7 84
  135.0463 3.9 469
  137.0262 0.5 60
  138.0343 0.5 60
  139.0149 0.7 84
  142.0161 1.3 156
  145.0314 0.9 108
  150.0226 0.6 72
  151.0005 0.5 60
  151.0293 1.2 144
  154.0383 0.8 96
  157.0641 0.5 60
  159.0464 1.1 132
  161.0242 3.3 397
  162.0283 0.8 96
  163.0025 0.5 60
  163.038 3.1 373
  164.0139 2 240
  165.0464 0.9 108
  168.0678 0.5 60
  169.0629 0.6 72
  172.0546 1.9 228
  173.0291 0.4 48
  173.0637 4 481
  174.0335 1.7 204
  178.0112 0.6 72
  181.0408 1.5 180
  183.0492 0.6 72
  183.0842 0.8 96
  185.0625 0.7 84
  186.0634 0.5 60
  187.0416 1.5 180
  188.0497 1.1 132
  189.058 1.1 132
  195.0452 0.5 60
  195.0791 0.7 84
  196.0536 0.5 60
  199.0796 1.4 168
  200.0502 1 120
  201.0564 4.7 565
  203.0362 0.7 84
  203.0731 1.1 132
  209.0642 0.9 108
  210.0763 0.9 108
  211.0786 1.2 144
  215.0394 0.6 72
  218.0241 0.7 84
  223.0764 1.4 168
  224.0489 1.4 168
  225.0583 2 240
  225.0884 0.5 60
  226.0601 0.4 48
  227.0748 1.9 228
  231.032 0.6 72
  233.0604 0.4 48
  235.0374 1 120
  235.0515 0.7 84
  237.0611 0.5 60
  238.0627 0.8 96
  239.0711 2 240
  240.0468 0.5 60
  243.0708 1.3 156
  245.0449 1.8 216
  248.0446 0.5 60
  249.0585 1.3 156
  251.0757 0.9 108
  252.0425 1.2 144
  253.0522 8.3 999
  253.0867 0.5 60
  254.0586 1.5 180
  255.0684 2.8 337
  256.0375 0.8 96
  261.0532 0.8 96
  263.0737 1 120
  265.0497 0.5 60
  265.0929 0.6 72
  266.0562 0.6 72
  266.0712 0.6 72
  267.0676 7 842
  271.0632 3.2 385
  271.1038 0.5 60
  273.0709 0.6 72
  274.0437 0.7 84
  274.0555 0.5 60
  277.0527 0.8 96
  279.0726 0.9 108
  289.0732 2.4 288
  290.0535 0.6 72
  291.0648 1 120
  292.035 0.6 72
  293.0458 1.1 132
  309.072 0.9 108
  311.0589 1.6 192
  312.1244 3 361
  317.0441 0.6 72
  318.0539 0.6 72
  318.1063 0.7 84
  319.0417 0.6 72
  353.0853 0.6 72
  354.0665 1.1 132
  374.125 7.1 854
//