ACCESSION: MSBNK-BAFG-CSL2311106686
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004i-0900000000-ad1aa52acb58768a6776
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  55.0222 0.5 24
  58.0682 0.8 39
  68.9997 0.6 29
  70.0733 0.4 19
  76.0355 0.4 19
  77.0407 4.6 228
  89.0403 0.5 24
  91.0548 2 99
  101.0386 1 49
  102.0471 1.9 94
  103.0536 0.8 39
  113.0365 0.8 39
  114.0467 0.6 29
  115.0534 7.3 362
  116.0614 0.5 24
  117.0697 0.5 24
  126.0453 3 149
  127.0541 18.3 909
  128.0614 20.1 999
  128.0906 0.4 19
  129.0702 0.9 44
  131.0482 1.1 54
  139.0538 5 248
  140.0622 1.5 74
  141.0691 1.5 74
  143.0484 0.6 29
  144.0586 0.9 44
  145.0646 0.6 29
  150.0457 0.6 29
  151.0556 2 99
  152.0624 5.5 273
  153.0689 1.5 74
  155.0494 3.4 168
  156.0573 1.6 79
  163.0522 1.4 69
  164.0619 1.3 64
  165.0699 3.5 173
  168.0562 3.1 154
  169.0621 0.4 19
  176.0624 1.5 74
  177.0697 0.5 24
  178.0756 0.7 34
  181.0644 1.2 59
  183.0416 0.8 39
  184.0515 7.3 362
  186.0321 0.4 19
  187.039 0.9 44
  189.0688 0.8 39
  196.05 0.5 24
  197.0581 0.8 39
  205.0662 0.6 29
  213.0566 0.7 34
  221.0602 0.4 19
//