MassBank Record: SM852253



 L-Thyroxine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM852253
RECORD_TITLE: L-Thyroxine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8522

CH$NAME: L-Thyroxine CH$NAME: DL-Thyroxine CH$NAME: 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H11I4NO4 CH$EXACT_MASS: 776.68670 CH$SMILES: NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) CH$LINK: CAS 51-49-0 CH$LINK: CHEBI 30660 CH$LINK: PUBCHEM CID:853 CH$LINK: INCHIKEY XUIIKFGFIJCVMT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 830
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.088 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 775.6798 MS$FOCUSED_ION: PRECURSOR_M/Z 775.6794 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0900000000-6e0a640216afcce0837e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.9047 I- 1 126.905 -2.76 483.7629 C3H7I3N2O2- 1 483.7647 -3.8 603.7798 C14H9I3NO2- 1 603.7773 4.18 775.6789 C15H10I4NO4- 1 775.6794 -0.64 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 126.9047 253175.3 999 483.7629 5174 20 603.7798 5848.9 23 775.6789 5914 23 //