ACCESSION: MSBNK-BAFG-CSL2311106581
RECORD_TITLE: 2,4,6-Triiodoaniline; 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$NAME: 2,4,6-Triiodoaniline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0006-9040000000-56751d4328d31731f23a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  62.0356 0.4 16
  64.034 3.6 148
  65.031 0.8 33
  89.0267 0.9 37
  90.0353 12.8 528
  91.0433 24.2 999
  188.9194 1.5 61
  190.9342 2.7 111
  200.9176 2.8 115
  215.9288 0.8 33
  216.9382 2.5 103
  216.9615 0.4 16
  217.9457 15.1 623
  344.8501 2.8 115
//