ACCESSION: MSBNK-BAFG-CSL2311093900
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-05fr-0694000000-1d414adc5a9b030339b0
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  102.0362 0.4 88
  104.0494 0.5 111
  114.0347 0.6 133
  118.0277 0.6 133
  119.0354 0.6 133
  129.0503 0.7 155
  130.0295 0.4 88
  131.0365 0.6 133
  132.0341 0.4 88
  132.0451 0.4 88
  133.0549 0.5 111
  141.0584 0.6 133
  142.0289 0.9 199
  143.0361 0.5 111
  143.0605 0.6 133
  144.0083 0.8 177
  144.0382 0.5 111
  145.0387 0.5 111
  145.0492 0.4 88
  147.0318 0.8 177
  149.0464 0.9 199
  158.0224 0.8 177
  159.0333 0.6 133
  160.0398 0.6 133
  173.0455 0.9 199
  174.0191 0.5 111
  174.0417 0.4 88
  175.0269 1.2 266
  176.0343 1 222
  185.0477 0.7 155
  188.0338 0.4 88
  189.0425 0.4 88
  200.9186 0.6 133
  203.0561 0.6 133
  204.9197 0.5 111
  205.0714 0.7 155
  227.9324 0.4 88
  228.9411 1 222
  229.9492 0.5 111
  231.9284 1 222
  239.9292 0.6 133
  240.9415 1 222
  242.9166 0.7 155
  242.9505 0.6 133
  245.9425 1.1 244
  254.9471 0.6 133
  255.9259 0.9 199
  256.9301 0.5 111
  257.9422 3.2 710
  258.9098 0.6 133
  269.9424 0.9 199
  270.9401 1.5 333
  271.9222 0.5 111
  271.947 1.3 288
  273.9367 4.5 999
  275.953 0.6 133
  283.9222 1 222
  285.9363 0.9 199
  286.9287 0.5 111
  297.9333 0.5 111
  299.9179 0.7 155
  300.9517 0.5 111
  301.9342 3.4 754
  311.956 0.5 111
  313.9638 0.4 88
  315.9512 0.5 111
  341.8343 1.2 266
  355.8382 1.3 288
  369.8216 0.4 88
  374.989 1 222
  383.8418 0.7 155
  385.8291 1.2 266
  397.8154 0.4 88
  397.8387 0.9 199
  398.849 0.4 88
  399.8259 0.6 133
  399.8452 0.5 111
  411.8344 0.5 111
//