ACCESSION: MSBNK-BAFG-CSL2311106691
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-0900000000-1ecdaf94643784db745d
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  58.0697 0.8 40
  69.0005 0.7 35
  70.068 0.6 30
  77.04 4 204
  79.0197 0.6 30
  91.0555 1.7 87
  98.0611 0.9 46
  101.0372 1.2 61
  102.0464 1.5 76
  113.0394 0.4 20
  115.053 5.2 266
  116.0611 0.4 20
  117.0709 0.8 40
  126.0446 1.8 92
  126.061 0.5 25
  127.0533 19.5 999
  128.0611 14.7 753
  129.0674 1.4 71
  131.0481 0.9 46
  138.0464 0.6 30
  139.0518 3.5 179
  140.0603 1 51
  141.0302 0.6 30
  141.0686 1.3 66
  144.0557 0.5 25
  145.0638 1.4 71
  150.045 0.4 20
  151.0538 1.4 71
  152.0602 4.6 235
  152.0845 0.5 25
  153.068 1.7 87
  155.0486 2.9 148
  156.0565 2.4 122
  157.0621 1 51
  163.052 0.7 35
  164.062 1.5 76
  165.0684 4 204
  168.0542 3.6 184
  169.0622 0.9 46
  171.0433 0.5 25
  171.0826 0.5 25
  174.0677 0.5 25
  176.0609 1.4 71
  177.0701 0.9 46
  178.0762 1.7 87
  179.0487 0.4 20
  179.0783 0.5 25
  181.0648 1.5 76
  183.0415 0.6 30
  184.0508 10.5 537
  186.0311 0.8 40
  187.0372 0.9 46
  189.069 0.7 35
  192.0578 0.4 20
  196.0499 0.9 46
  197.0588 0.5 25
  201.0535 0.5 25
  205.0664 0.7 35
  212.0458 1.9 97
  221.0629 0.5 25
  237.0489 1.1 56
//