ACCESSION: MSBNK-BAFG-CSL2311092414
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00dr-1940000000-2845a91b20170da1c12c
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  41.0066 0.3 78
  42.0013 0.2 52
  55.0194 0.4 105
  66.0002 0.2 52
  68.9982 0.5 131
  79.0192 0.5 131
  84.0061 0.2 52
  92.027 1.2 315
  93.0334 0.8 210
  95.0138 0.5 131
  96.0092 0.2 52
  96.993 0.5 131
  97.0282 0.2 52
  108.0219 0.3 78
  109.0311 0.5 131
  117.0338 0.8 210
  121.0316 0.3 78
  122.0384 0.3 78
  123.0088 0.3 78
  124.0143 0.2 52
  126.057 0.2 52
  130.0408 0.3 78
  133.0287 0.2 52
  134.0229 0.4 105
  135.0453 3.8 999
  139.0136 0.6 157
  143.0522 0.8 210
  144.0575 1 262
  145.03 0.9 236
  145.0682 0.3 78
  149.0278 0.3 78
  150.0214 0.4 105
  158.0373 1 262
  159.0458 1 262
  161.023 1.5 394
  162.0137 0.3 78
  162.0232 0.3 78
  163.0338 0.5 131
  167.0477 0.2 52
  169.0671 0.4 105
  171.0438 2.8 736
  172.0514 2.5 657
  173.0257 0.8 210
  173.0613 2.7 709
  174.034 0.9 236
  175.0447 0.2 52
  177.0297 0.3 78
  178.0178 0.3 78
  180.0534 0.2 52
  182.0422 0.3 78
  183.0412 0.5 131
  183.0853 0.6 157
  185.0327 0.5 131
  185.0633 0.4 105
  187.0409 1.2 315
  191.0542 0.5 131
  193.0708 0.3 78
  195.0421 0.2 52
  195.052 0.3 78
  196.0537 0.9 236
  197.0624 0.7 184
  199.041 0.4 105
  199.0768 0.5 131
  201.0542 1 262
  203.0334 0.2 52
  207.0505 0.4 105
  208.0494 0.7 184
  209.0605 0.9 236
  210.0336 0.4 105
  211.0352 0.3 78
  211.0429 0.3 78
  211.076 0.5 131
  219.0472 0.3 78
  221.0626 0.4 105
  222.0697 0.2 52
  223.0746 0.5 131
  224.0508 1 262
  224.0642 0.3 78
  225.0576 2.2 578
  227.0343 0.4 105
  233.0636 0.3 78
  235.047 0.6 157
  237.0481 0.3 78
  237.0554 0.2 52
  239.04 0.5 131
  240.0387 0.3 78
  252.053 0.4 105
  253.052 3.6 946
  255.0285 0.8 210
  263.0573 0.2 52
  267.0253 0.2 52
  276.0538 0.4 105
//