ACCESSION: MSBNK-BAFG-CSL23111012714
RECORD_TITLE: Tetracycline; 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$NAME: Tetracycline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 5.46 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: splash10-03di-0285900000-8c79393c02c4ab6c9389
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  70.0656 0.3 20
  98.0614 1.1 76
  126.0556 0.5 34
  154.0498 3.2 222
  168.0596 0.3 20
  195.0807 0.4 27
  213.1002 0.2 13
  223.0717 0.7 48
  226.063 1.1 76
  239.075 0.4 27
  241.0698 0.2 13
  241.0896 1.7 117
  242.0577 0.4 27
  243.0551 0.6 41
  251.0582 0.5 34
  252.0404 0.7 48
  257.0785 0.7 48
  257.0901 0.2 13
  267.0675 1.5 104
  269.0802 2.8 194
  278.0568 0.5 34
  291.0602 0.4 27
  291.0847 0.6 41
  293.0798 0.6 41
  295.055 0.3 20
  296.1161 0.5 34
  297.0759 0.5 34
  303.0738 0.2 13
  304.0447 0.6 41
  319.0599 0.3 20
  321.0728 1.3 90
  334.049 0.6 41
  337.0452 0.2 13
  337.0724 2.5 173
  349.0695 1.4 97
  365.0638 1 69
  365.0824 0.2 13
  392.1069 0.4 27
  392.1184 0.8 55
  410.1255 14.4 999
  427.1552 1.2 83
  428.1287 0.3 20
//
