ACCESSION: MSBNK-BAFG-CSL2311106687
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$FOCUSED_ION: PRECURSOR_M/Z 461.1555
MS$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$SPLASH: splash10-004i-0188900000-b356a118530d0b9017a8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  58.0672 0.6 10
  98.0593 2.9 51
  126.0545 1 17
  145.0611 1.1 19
  152.0667 0.6 10
  153.0208 0.9 16
  154.0489 4.9 87
  173.0583 0.8 14
  187.071 0.9 16
  198.0731 1.3 23
  201.0535 14.9 265
  208.0602 2 35
  211.074 1.5 26
  213.0533 4.5 80
  223.0743 0.8 14
  226.0705 5.7 101
  239.0339 0.9 16
  239.0694 3 53
  240.0375 0.7 12
  251.0713 0.8 14
  252.0474 0.6 10
  253.0503 0.6 10
  255.066 0.7 12
  257.0455 0.6 10
  257.0793 0.8 14
  258.0498 0.6 10
  263.0691 1 17
  267.0631 3.2 57
  268.0334 4.5 80
  270.0494 0.6 10
  273.075 1.3 23
  279.0627 2.4 42
  281.0413 1 17
  281.0802 0.7 12
  283.06 12.7 226
  285.0736 1.5 26
  291.0667 1.5 26
  295.0625 1 17
  297.0814 1.1 19
  297.1033 0.6 10
  307.059 2.9 51
  309.0758 0.9 16
  312.1225 2.1 37
  317.044 0.7 12
  319.0616 1 17
  320.0283 0.6 10
  321.0308 0.6 10
  322.047 2.3 41
  325.0706 0.7 12
  335.0561 4.7 83
  337.0708 14 249
  347.0535 0.9 16
  350.0405 10.3 183
  353.0629 1.1 19
  363.05 3.4 60
  365.0666 10.7 190
  376.0816 0.8 14
  380.1114 1.3 23
  381.0608 11.9 212
  390.1002 0.6 10
  398.0814 1 17
  408.1079 6.4 114
  426.1183 56 999
  443.1449 5.4 96
  444.1295 8.8 156
  461.1574 2.3 41
//