ACCESSION: MSBNK-BAFG-CSL2311093894
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0k9t-0950000000-cf5755e9133e7a3d863a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  91.0425 0.7 279
  102.0337 1.2 479
  103.0424 0.6 239
  104.0153 0.6 239
  104.0497 0.9 359
  114.0339 1 399
  115.0407 0.9 359
  116.0352 0.6 239
  116.0471 0.8 319
  117.0439 0.5 199
  118.0274 0.4 159
  118.0562 0.5 199
  119.0366 0.7 279
  128.0471 0.4 159
  129.0434 0.5 199
  130.0284 0.4 159
  131.0368 1.2 479
  132.0434 0.7 279
  142.028 0.7 279
  142.0547 0.7 279
  143.058 0.6 239
  144.0069 0.6 239
  145.0417 1.6 639
  147.031 0.9 359
  149.0514 0.5 199
  158.0231 0.5 199
  159.0582 0.5 199
  160.0377 0.5 199
  175.0263 0.7 279
  186.0546 0.4 159
  188.9222 0.7 279
  200.9214 0.8 319
  204.9143 0.5 199
  227.9261 0.5 199
  228.9349 0.7 279
  229.9445 0.5 199
  231.9234 1.1 439
  240.9462 0.5 199
  242.9381 0.4 159
  243.924 0.4 159
  245.9425 1.6 639
  253.9461 0.5 199
  255.9277 0.5 199
  257.9407 2.5 999
  270.9405 0.7 279
  273.9395 1.4 559
  301.9272 0.6 239
//