MassBank Record: MSBNK-BAFG-CSL2311106583
ACCESSION: MSBNK-BAFG-CSL2311106583
RECORD_TITLE: 2,4,6-Triiodoaniline; 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$NAME: 2,4,6-Triiodoaniline
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C6H4I3N
CH$EXACT_MASS: 470.7478
CH$SMILES: Nc1c(I)cc(I)cc1I
CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
CH$LINK: CAS
24154-37-8
CH$LINK: INCHIKEY
GNOYQZRQXNVAKE-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 16.077 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 471.7551
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: splash10-00kf-1069000000-2d4ffb4d7c2c01779e6c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
90.0355 8.2 102
91.0434 9.9 123
190.9356 1.8 22
215.9299 4.1 51
216.9381 10.5 131
217.9462 53.7 672
343.8429 14.6 182
344.8518 79.8 999
//