ACCESSION: MSBNK-BAFG-CSL2311106411
RECORD_TITLE: Iotalamic acid; LC-ESI-QTOF; MS2; 100 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$NAME: Iotalamic acid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₁H₉I₃N₂O₄
CH$EXACT_MASS: 613.7697
CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O
CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)
CH$LINK: CAS 2276-90-6
CH$LINK: INCHIKEY UXIGWFXRQKWHHA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 4.565 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 614.7769
MS$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$SPLASH: splash10-0059-1940000000-a4103d1329351f5c60f8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  78.037 0.6 86
  79.0435 0.5 72
  90.0343 0.4 57
  91.0437 1 144
  102.0345 1 144
  102.0504 0.5 72
  105.0207 0.6 86
  105.0576 0.4 57
  106.0299 0.6 86
  107.0359 0.5 72
  119.0353 0.5 72
  130.0277 1.3 188
  131.0377 1.6 231
  133.0508 1.1 159
  135.0317 1.3 188
  146.0247 0.5 72
  147.0313 0.5 72
  148.0626 0.4 57
  158.0237 1.7 246
  174.0223 0.7 101
  176.0334 0.5 72
  177.0416 6.9 999
  187.0468 0.8 115
  203.9263 0.9 130
  204.9353 1 144
  205.9448 0.4 57
  229.9407 0.7 101
  231.9254 0.9 130
  232.9157 0.4 57
  232.9345 1.6 231
  245.9456 0.4 57
  257.938 1.3 188
  261.9337 0.5 72
  272.9215 0.4 57
  273.9346 1.4 202
  284.9323 0.5 72
  301.9315 1 144
  355.8607 0.4 57
//