MassBank Record: MSBNK-BAFG-CSL23111012715
ACCESSION: MSBNK-BAFG-CSL23111012715
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0uxr-0900000000-8a76ff61d7664415031b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
42.0332 0.2 48
68.0493 0.1 24
68.9986 0.2 48
70.065 0.2 48
77.0401 0.2 48
95.0156 0.1 24
98.0596 0.1 24
114.0472 0.2 48
115.0548 1 243
127.0591 0.3 73
128.0612 0.3 73
128.0736 0.1 24
139.0543 2.4 584
140.0609 0.9 219
141.0708 0.4 97
150.0439 0.3 73
150.0521 0.1 24
151.0535 1 243
152.0624 4.1 999
163.0555 0.6 146
164.0587 0.4 97
165.0691 1.7 414
166.0761 0.1 24
167.0534 0.1 24
168.0576 0.9 219
169.0648 0.5 121
170.0736 0.2 48
176.0629 1.5 365
176.0763 0.1 24
177.0698 0.4 97
178.0752 0.4 97
179.0499 0.5 121
180.0583 0.5 121
181.0522 0.4 97
189.0704 0.5 121
194.0777 0.3 73
197.056 0.5 121
226.0697 0.5 121
//