MassBank Record: MSBNK-BAFG-CSL23111012706
ACCESSION: MSBNK-BAFG-CSL23111012706
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0fvl-1091000000-65dcbf8c57e0109693c6
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
46.0652 0.1 28
58.0627 0.1 28
68.0494 0.1 28
70.0636 0.3 85
84.044 0.1 28
86.0602 0.2 57
98.0596 2.4 685
115.0553 0.1 28
121.0324 0.1 28
126.0543 0.1 28
137.0202 0.1 28
154.0496 0.8 228
165.074 0.2 57
167.0817 0.1 28
168.0577 0.1 28
177.0698 0.1 28
192.052 0.1 28
194.0423 0.1 28
195.0858 0.9 256
198.0609 0.3 85
201.0242 0.3 85
211.0756 0.1 28
213.0932 0.5 142
220.0476 0.1 28
221.0595 0.1 28
223.0723 1.3 371
223.088 0.3 85
224.0511 0.4 114
226.0641 3.5 999
227.0681 0.1 28
233.0621 0.3 85
235.0742 0.3 85
235.0913 0.1 28
236.0479 0.5 142
238.0607 0.2 57
239.0688 0.8 228
241.0882 2.8 799
242.0557 0.9 256
243.0631 0.2 57
247.0652 0.1 28
247.0907 0.1 28
249.0582 0.1 28
250.0543 0.1 28
251.0544 0.1 28
251.0717 0.9 256
252.0447 3.1 884
254.0551 0.6 171
254.0685 0.5 142
257.0908 0.3 85
263.0703 0.6 171
263.0847 0.1 28
267.0478 0.1 28
267.0632 2.2 627
269.0805 2.3 656
275.0656 0.1 28
278.0628 1.4 399
281.098 0.1 28
281.1169 0.1 28
291.0711 1.3 371
293.0735 0.5 142
293.0882 0.1 28
294.0611 0.1 28
296.1246 0.1 28
296.1355 0.2 57
303.0567 0.1 28
304.045 0.4 114
306.0595 0.4 114
321.0667 0.5 142
334.0486 1.9 542
337.0767 0.5 142
349.0689 0.2 57
//