ACCESSION: MSBNK-BAFG-CSL2311093898
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 4.533 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$SPLASH: splash10-0fk9-0496100000-ca385d745074cf8eb0cd
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  102.0367 0.4 57
  114.0341 0.6 86
  115.0414 0.6 86
  119.0381 0.5 72
  141.0593 0.5 72
  142.0284 0.8 115
  144.0087 0.6 86
  144.0446 0.9 130
  144.073 0.5 72
  145.0416 0.9 130
  147.0279 0.7 101
  149.0478 0.9 130
  157.0512 0.9 130
  158.0229 0.7 101
  158.0574 0.5 72
  159.023 0.6 86
  159.0551 0.9 130
  160.0391 0.6 86
  173.0333 0.7 101
  175.027 1.5 217
  176.0353 0.7 101
  185.0488 0.5 72
  188.0352 0.5 72
  188.0506 0.5 72
  189.0421 1.1 159
  203.057 0.7 101
  204.0616 0.4 57
  205.0696 0.7 101
  217.0589 0.5 72
  227.9344 0.4 57
  228.94 0.8 115
  230.918 0.5 72
  231.9245 1 144
  240.941 0.7 101
  242.9222 0.5 72
  242.9449 0.8 115
  243.9248 0.5 72
  243.9567 0.6 86
  245.9391 0.7 101
  248.0579 0.6 86
  255.9297 0.8 115
  256.935 1.1 159
  257.9421 3.3 477
  258.9506 0.7 101
  268.9323 0.9 130
  269.9399 0.7 101
  269.9606 0.5 72
  270.94 1.1 159
  271.943 1.3 188
  272.9539 1 144
  273.9365 6 868
  275.9522 0.6 86
  283.9196 1.3 188
  284.9266 0.9 130
  285.9348 0.7 101
  285.9565 0.7 101
  286.9444 1 144
  287.9173 0.6 86
  297.9391 1.2 173
  299.9138 0.5 72
  300.9425 0.7 101
  301.9321 6.9 999
  311.9505 0.8 115
  313.9422 0.6 86
  313.967 0.4 57
  315.9538 1 144
  329.9677 1.4 202
  331.9748 0.4 57
  339.9495 0.7 101
  341.8129 0.5 72
  355.8418 1 144
  356.9728 0.4 57
  357.9601 0.8 115
  374.9846 3.1 448
  381.8251 1.2 173
  382.8378 0.4 57
  383.8377 0.7 101
  384.8591 0.5 72
  385.8155 1.2 173
  395.8408 0.5 72
  397.8353 0.7 101
  398.8421 0.5 72
  398.8595 0.7 101
  409.8182 0.5 72
  410.8422 0.9 130
  411.829 1.2 173
  411.8534 0.7 101
  413.8245 0.4 57
  413.8478 0.5 72
  423.7984 0.5 72
  427.8259 0.5 72
  451.8319 0.5 72
  500.8737 1.3 188
  500.9011 0.6 86
  509.7381 0.6 86
//