MassBank Record: MSBNK-BAFG-CSL23111012703
ACCESSION: MSBNK-BAFG-CSL23111012703
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0fba-0690000000-0610af515ba00254b22d
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
41.0395 0.1 16
42.0345 0.1 16
58.0653 0.1 16
68.9946 0.1 16
70.0643 0.3 49
86.0577 0.1 16
98.0606 0.9 147
115.0523 0.1 16
127.0535 0.1 16
139.0555 0.1 16
140.0654 0.1 16
141.07 0.1 16
144.0562 0.1 16
145.0679 0.1 16
151.0537 0.3 49
152.0632 0.7 114
153.0616 0.1 16
153.0703 0.1 16
165.0595 0.2 32
165.072 0.6 98
166.0757 0.1 16
167.0864 0.2 32
168.0581 1.4 229
169.0651 0.1 16
170.0681 0.1 16
176.0614 0.7 114
177.0695 0.3 49
178.079 0.5 81
179.087 0.4 65
180.0561 0.4 65
181.0647 0.8 131
187.0652 0.1 16
189.0573 0.2 32
189.0758 0.2 32
192.0563 0.1 16
193.0591 0.1 16
194.0708 0.5 81
195.0796 1 163
196.0527 1.3 212
196.0742 0.1 16
197.0624 0.7 114
198.0655 1 163
204.0517 0.1 16
205.0678 0.4 65
207.0928 0.2 32
208.0538 0.5 81
210.0705 0.3 49
211.0757 0.4 65
211.0899 0.1 16
219.0735 0.1 16
220.0486 0.3 49
223.0751 0.7 114
224.0327 0.1 16
224.0491 0.6 98
226.0606 6.1 999
232.0557 0.3 49
233.0593 0.3 49
236.0473 0.5 81
238.062 0.2 32
239.0688 0.2 32
241.0855 0.5 81
242.057 0.7 114
248.0396 0.1 16
250.0574 0.2 32
252.0422 2.1 343
254.0542 0.8 131
267.0611 0.1 16
275.0569 0.1 16
275.0752 0.2 32
278.0614 0.5 81
294.0454 0.2 32
306.0466 0.2 32
334.0507 0.2 32
//