ACCESSION: MSBNK-BAFG-CSL2311093887
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0umi-0019551000-701597a9a6ad83dee4b1
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  144.0425 0.4 17
  158.0209 0.4 17
  173.0437 0.6 26
  175.0266 0.9 39
  185.0453 0.4 17
  204.0521 1.3 57
  205.0755 0.6 26
  228.9388 0.8 35
  229.0672 0.5 22
  247.0677 0.6 26
  248.081 0.6 26
  249.0854 0.6 26
  257.9377 0.9 39
  258.9501 0.5 22
  273.9344 1.5 66
  275.9476 0.7 30
  284.9322 0.5 22
  285.933 0.6 26
  286.9342 0.9 39
  291.0965 0.5 22
  296.929 0.8 35
  297.9352 0.6 26
  299.9188 0.6 26
  299.9473 0.7 30
  300.9505 1.3 57
  301.9314 8.8 387
  307.0922 0.8 35
  311.9573 0.5 22
  313.9317 0.5 22
  313.9635 0.8 35
  314.9604 0.9 39
  315.947 1 44
  321.1063 2.4 105
  323.9144 0.6 26
  323.9505 0.6 26
  324.9252 0.6 26
  325.9328 0.7 30
  326.9525 0.5 22
  327.9105 0.5 22
  327.9434 0.5 22
  328.9797 0.6 26
  329.962 1.2 52
  338.9664 0.4 17
  339.9457 2.3 101
  342.9322 0.6 26
  344.9744 0.7 30
  345.9551 0.4 17
  350.9875 1.3 57
  355.8457 0.7 30
  356.9727 1.1 48
  357.9586 6 264
  359.9702 0.6 26
  362.9873 2.2 96
  367.8429 0.7 30
  372.9683 0.9 39
  373.9833 0.7 30
  374.9835 22.7 999
  375.971 0.7 30
  382.8296 0.4 17
  383.8351 0.8 35
  384.8578 0.9 39
  385.8122 0.5 22
  388.9962 0.8 35
  395.8454 0.5 22
  396.8396 0.5 22
  397.8029 0.5 22
  397.8204 0.6 26
  397.848 0.8 35
  403.0181 1 44
  409.8127 0.5 22
  410.8268 1.8 79
  411.8339 2.5 110
  412.8768 0.4 17
  413.0001 1 44
  413.8156 2.9 127
  413.8635 0.5 22
  416.9926 0.8 35
  423.798 0.4 17
  424.8421 0.5 22
  425.816 3.5 154
  426.8436 1.1 48
  427.839 0.5 22
  431.0081 1.6 70
  433.0306 0.5 22
  435.0039 1.1 48
  438.8463 0.7 30
  439.8294 1.7 74
  441.8458 1 44
  449.021 3.4 149
  451.8293 7.1 312
  458.8869 0.6 26
  469.8325 2.4 105
  482.8732 0.9 39
  484.8537 0.5 22
  486.8616 0.5 22
  498.8677 1.9 83
  500.8821 17.8 783
  501.8877 1.1 48
  509.7319 0.9 39
  510.871 0.7 30
  512.891 1.8 79
  514.8434 0.8 35
  514.8678 2.4 105
  524.8772 1.2 52
  528.878 8.8 387
  542.8955 4.4 193
  560.9034 2.2 96
  579.7382 0.7 30
  626.7798 8 352
  652.7772 1 44
  656.8023 0.5 22
//