ACCESSION: MSBNK-BAFG-CSL2311093902
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0uk9-0269310000-98b0be72068a081133d4
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  133.0497 0.5 54
  142.028 0.8 86
  157.0517 0.4 43
  158.0233 0.9 97
  159.0614 0.6 65
  160.0373 0.5 54
  169.0458 0.5 54
  172.0378 0.5 54
  173.0341 0.4 43
  173.0467 0.6 65
  174.0398 0.4 43
  175.0246 2 217
  176.0317 0.9 97
  185.0464 0.4 43
  187.0523 0.9 97
  189.0414 0.6 65
  203.0564 0.8 86
  204.0658 0.5 54
  217.0432 0.5 54
  228.9387 0.5 54
  229.0698 0.6 65
  240.938 0.6 65
  244.9331 0.4 43
  245.9397 0.7 76
  247.0713 0.7 76
  248.057 0.7 76
  249.0907 0.7 76
  255.9249 0.4 43
  255.9495 0.4 43
  256.9332 0.6 65
  257.9399 3 325
  258.9344 0.4 43
  268.9329 1.2 130
  269.9405 0.8 86
  269.9638 0.5 54
  270.9454 1.1 119
  271.9455 1.1 119
  272.9532 1.1 119
  273.9366 4.8 521
  275.9514 1.4 152
  283.9206 1 108
  284.9276 0.6 65
  285.9347 0.8 86
  285.9576 0.7 76
  286.9353 0.7 76
  286.9639 0.5 54
  287.9149 0.8 86
  287.9447 0.5 54
  296.9302 0.8 86
  297.9365 0.9 97
  299.914 0.5 54
  299.9515 0.4 43
  300.9454 0.7 76
  301.9294 9.2 999
  311.9527 0.9 97
  312.9456 1 108
  313.9639 0.8 86
  315.9496 1.7 184
  329.967 1.4 152
  331.9785 0.5 54
  338.9659 0.4 43
  339.9454 1.3 141
  341.8297 0.7 76
  341.966 0.6 65
  342.9536 0.4 43
  344.9774 0.5 54
  355.8436 1 108
  357.9599 1.4 152
  362.9718 0.4 43
  362.9877 0.8 86
  369.8299 0.8 86
  372.9632 0.5 54
  372.9825 0.4 43
  374.9837 5.7 618
  381.845 0.5 54
  383.834 0.9 97
  383.8533 1 108
  385.8151 2 217
  395.8301 1.1 119
  395.8624 0.5 54
  396.8284 0.6 65
  397.8189 1.5 162
  397.8407 1 108
  398.8522 1.4 152
  399.8342 1.8 195
  409.8247 0.9 97
  410.8236 0.4 43
  411.835 3.5 380
  412.8357 0.8 86
  413.8168 1.5 162
  422.8524 0.8 86
  423.8314 0.6 65
  425.8092 1.2 130
  425.8414 0.8 86
  426.8516 1.1 119
  427.8263 0.6 65
  438.835 0.5 54
  439.8247 0.4 43
  451.8264 1.7 184
  500.8837 5.1 553
  512.8802 0.6 65
  514.8544 1.2 130
  528.8753 0.4 43
  626.7749 1 108
//