ACCESSION: MSBNK-BAFG-CSL2311093890
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0uk9-0139330000-4914279f1f41edcaa432
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  142.0278 0.7 50
  144.0461 0.6 43
  149.0483 0.7 50
  158.0235 0.4 28
  172.0394 0.7 50
  175.0282 1.8 130
  176.0318 0.4 28
  176.0595 0.4 28
  185.0481 0.4 28
  186.0164 0.4 28
  187.0532 0.6 43
  189.0427 0.7 50
  203.0585 1.1 79
  204.0514 0.5 36
  204.0611 0.6 43
  205.0737 0.5 36
  217.0618 0.7 50
  247.0754 0.7 50
  248.0582 0.6 43
  248.0799 0.7 50
  253.9472 0.4 28
  257.9435 1.9 137
  258.9473 0.7 50
  268.9343 0.8 57
  270.917 0.5 36
  272.9497 0.6 43
  273.935 3 217
  275.953 1.1 79
  283.9474 0.5 36
  284.9322 1.1 79
  285.9375 0.4 28
  285.9673 0.6 43
  286.943 0.8 57
  286.9662 0.5 36
  287.9573 0.4 28
  291.1003 0.6 43
  296.9383 0.5 36
  297.9373 0.5 36
  297.9625 0.5 36
  299.9493 0.7 50
  300.9485 1.4 101
  301.9321 9.6 694
  301.9674 0.6 43
  311.9543 0.7 50
  312.9506 0.5 36
  313.9282 0.6 43
  313.9632 1.2 86
  314.9663 0.4 28
  315.9485 1.1 79
  321.111 1.7 123
  323.9503 1 72
  324.9444 0.7 50
  326.964 0.7 50
  327.9453 0.5 36
  328.9778 0.5 36
  329.9648 1.5 108
  331.9755 0.6 43
  339.9466 1.1 79
  341.822 0.4 28
  344.9792 0.7 50
  346.9837 0.6 43
  350.982 0.8 57
  355.8442 0.9 65
  356.9773 0.7 50
  357.9605 3.6 260
  362.983 1.9 137
  367.8466 0.8 57
  372.9709 1.2 86
  374.9852 13.8 999
  375.969 0.8 57
  381.8252 0.8 57
  382.8392 0.5 36
  383.8357 0.8 57
  385.824 2 144
  389.009 0.6 43
  396.8419 0.5 36
  397.8192 1.1 79
  397.8415 1.7 123
  398.859 0.6 43
  399.8318 0.9 65
  403.0151 1.2 86
  407.0071 0.4 28
  409.8353 0.4 28
  410.8237 1.1 79
  411.8291 1.4 101
  411.8473 1.1 79
  413.8159 2.5 180
  413.8478 0.7 50
  422.86 0.5 36
  423.7956 0.8 57
  424.8565 0.7 50
  425.8124 2.2 159
  426.8371 0.5 36
  427.8244 0.5 36
  427.8401 0.5 36
  431.0096 0.6 43
  435.008 0.5 36
  439.8291 0.5 36
  442.8515 0.4 28
  451.8329 3.2 231
  498.8603 0.9 65
  498.8797 1 72
  500.8821 11.3 818
  501.8823 0.4 28
  514.8649 1.7 123
  524.8802 0.5 36
  528.8781 4.7 340
  542.8872 2.3 166
  560.9105 0.8 57
  626.784 2.6 188
//