ACCESSION: MSBNK-BAFG-CSL2311093892
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
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$NAME: Iohexol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₆I₃N₃O₉
CH$EXACT_MASS: 820.8803
CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
CH$LINK: CAS 66108-95-0
CH$LINK: INCHIKEY NTHXOOBQLCIOLC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 4.533 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 821.8876
MS$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$SPLASH: splash10-1159-0930000000-39b68c7253e2d3bef608
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  88.0197 0.5 312
  88.0313 0.4 249
  91.0428 0.5 312
  102.0348 1.1 686
  103.0297 0.4 249
  103.0424 0.9 561
  104.0489 1.1 686
  114.0329 0.8 499
  115.0407 0.6 374
  116.0359 0.6 374
  117.0586 0.5 312
  118.0506 0.4 249
  119.0355 0.9 561
  129.0558 0.5 312
  130.0297 0.6 374
  130.0513 0.4 249
  131.0367 1 624
  131.0598 0.5 312
  132.043 0.4 249
  141.0557 0.6 374
  142.0287 0.6 374
  142.0528 0.6 374
  144.0452 0.6 374
  145.0413 0.4 249
  147.0327 0.8 499
  158.0615 0.5 312
  160.0425 0.9 561
  175.025 0.5 312
  176.0352 0.4 249
  188.918 0.5 312
  200.9192 0.8 499
  204.9158 0.5 312
  227.9311 0.8 499
  231.9294 0.9 561
  242.9551 0.4 249
  245.9381 0.5 312
  257.9421 1.6 999
  273.9421 0.6 374
//