MassBank Record: MSBNK-BAFG-CSL23111011796
ACCESSION: MSBNK-BAFG-CSL23111011796
RECORD_TITLE: L-Thyronine; 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$NAME: L-Thyronine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H15NO4
CH$EXACT_MASS: 273.1001
CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O
CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
CH$LINK: CAS
1596-67-4
CH$LINK: INCHIKEY
KKCIOUWDFWQUBT-AWEZNQCLSA-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 5.619 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 274.1074
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: splash10-014x-9200000000-18b8c7823facec709a86
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
37.007 0.7 120
38.0149 0.8 137
39.0228 1.9 327
50.0145 0.7 120
51.0227 2.1 361
53.0388 0.9 155
62.0148 0.6 103
63.0219 1.1 189
65.038 5.5 947
66.0474 0.6 103
75.0227 0.4 68
77.0385 3.4 585
78.0457 0.4 68
81.0343 1.1 189
89.0386 1.6 275
90.0472 1.1 189
91.0542 5.8 999
104.049 0.5 86
115.0525 0.8 137
117.0556 1.4 241
118.0654 1 172
126.0469 0.6 103
128.0615 0.5 86
139.0545 0.6 103
152.0621 0.6 103
163.0579 0.6 103
//