ACCESSION: MSBNK-BAFG-CSL2311106690
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0fb9-2900000000-ce2f39c994fd127879b0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0223 0.5 52
  65.0441 0.8 83
  69.0009 0.9 93
  75.0246 1 104
  76.0347 0.7 72
  77.0405 6.9 718
  78.0491 1.2 124
  89.0393 1.4 145
  91.0556 1.9 197
  98.0649 0.5 52
  101.0379 2.3 239
  102.0458 4.7 489
  103.0551 0.7 72
  113.0379 1.2 124
  114.0489 0.7 72
  115.0535 6.7 697
  125.0411 0.6 62
  126.0463 3.5 364
  127.0534 5.1 530
  128.0618 9.6 999
  128.0898 0.4 41
  131.0481 0.6 62
  138.0465 0.5 52
  139.0529 5.8 603
  140.0648 0.7 72
  150.0457 1.7 176
  151.0522 2.5 260
  152.0611 3.9 405
  153.0698 0.5 52
  155.0501 1.3 135
  163.0552 1.5 156
  164.0635 0.9 93
  165.0704 1.6 166
  168.0584 0.9 93
  176.0617 1.5 156
//