ACCESSION: MSBNK-BAFG-CSL23111012710
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 50 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$NAME: Tetracycline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₄N₂O₈
CH$EXACT_MASS: 444.1533
CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)
CH$LINK: CAS 60-54-8
CH$LINK: INCHIKEY NWXMGUDVXFXRIG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.46 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 445.1605
MS$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$SPLASH: splash10-014l-1193000000-dc57b25a0f1b95f4717d
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  41.039 0.1 21
  44.05 0.1 21
  46.0652 0.1 21
  58.067 0.1 21
  70.062 0.3 65
  84.0412 0.1 21
  86.0598 0.3 65
  86.0702 0.1 21
  98.0597 2.3 499
  126.0541 1.1 238
  139.0255 0.1 21
  154.0501 3.6 781
  165.0682 0.2 43
  194.0384 0.2 43
  195.0813 0.2 43
  196.0578 0.2 43
  201.0112 0.2 43
  201.0562 0.3 65
  211.0797 0.3 65
  213.0863 0.6 130
  219.0839 0.1 21
  223.0675 0.2 43
  223.0805 0.4 86
  225.087 0.2 43
  226.0653 0.9 195
  227.0702 0.4 86
  235.0711 0.3 65
  236.0495 0.4 86
  238.0673 0.1 21
  239.0774 1 217
  241.0879 4.6 999
  242.0575 0.1 21
  242.0652 0.4 86
  243.0658 0.1 21
  247.0768 0.4 86
  251.0718 0.6 130
  252.0424 1.1 238
  253.0952 0.1 21
  254.0605 0.9 195
  255.0673 0.1 21
  257.0787 0.7 152
  263.0717 0.3 65
  263.0871 0.1 21
  267.0684 4 868
  269.0819 4 868
  278.0634 1.4 304
  279.0699 0.1 21
  281.0944 0.1 21
  291.0513 0.3 65
  291.0661 0.6 130
  293.081 0.7 152
  295.0708 0.2 43
  296.1331 0.2 43
  297.0624 0.1 21
  297.078 0.2 43
  304.0279 0.3 65
  304.0459 0.2 43
  306.053 0.8 173
  309.0736 0.4 86
  319.047 1 217
  321.0832 1.2 260
  321.1117 0.1 21
  334.0436 1.6 347
  337.0638 1.9 412
  349.0654 1.2 260
  365.0811 0.2 43
  392.1142 0.2 43
  410.1041 0.5 108
  410.1308 0.9 195
//