MassBank Record: MSBNK-BAFG-CSL23111012710
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
//