ACCESSION: MSBNK-BAFG-CSL2311093901
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0udi-0001234190-14d27a4ad1b7767a8fec
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  321.1084 1.3 18
  362.9869 0.7 10
  374.9876 6.5 93
  386.9782 0.9 12
  389.006 1.1 15
  399.1622 0.9 12
  403.0142 0.8 11
  417.0051 0.9 12
  431.0145 1.5 21
  435.0014 2.4 34
  448.0123 1.2 17
  449.0191 4.7 67
  451.8279 3.2 45
  466.0387 2.3 33
  466.0581 1 14
  469.8392 0.9 12
  484.8731 1.1 15
  490.0577 0.7 10
  500.8814 3.2 45
  501.8874 2.2 31
  501.9085 0.7 10
  524.8723 1.2 17
  526.0649 2.5 35
  528.8737 5.1 73
  542.8897 5.4 77
  557.9181 2 28
  560.8955 5.2 74
  565.7208 0.7 10
  575.92 3.2 45
  579.7446 0.7 10
  591.9421 3.5 50
  602.9085 15 215
  626.7812 6.1 87
  639.7616 4.1 58
  640.7901 0.8 11
  652.7892 1.4 20
  652.971 6 86
  656.7829 9.5 136
  670.7902 1.2 17
  712.8128 1.9 27
  717.8313 0.8 11
  730.8202 5.8 83
  743.8461 0.8 11
  761.864 1.1 15
  779.8738 2.4 34
  803.8741 69.5 999
  821.887 14.4 206
//