ACCESSION: MSBNK-BAFG-CSL2311093895
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0udi-0003596030-2cb5d94fa961c27cfe65
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  285.9384 0.5 18
  301.9292 1 37
  307.0912 1 37
  321.1102 2.5 93
  329.9665 0.4 14
  345.9634 0.4 14
  350.987 1.2 44
  357.9588 3 111
  362.9828 1.4 52
  374.9851 13.2 492
  384.9385 0.4 14
  386.9797 0.7 26
  389.0002 1 37
  398.9896 0.8 29
  399.1685 1.2 44
  400.9655 0.5 18
  403.0143 1.5 55
  407.0025 0.4 14
  410.8212 0.7 26
  413.0043 0.6 22
  413.8079 0.4 14
  416.995 1.4 52
  425.8101 0.5 18
  425.8499 0.6 22
  431.0117 4.2 156
  435.0047 4.3 160
  437.0206 1.4 52
  439.8197 0.6 22
  442.8449 0.4 14
  448.0369 2.3 85
  449.0248 8.3 309
  451.8297 6 223
  452.8378 0.4 14
  458.8781 0.6 22
  458.9963 0.4 14
  466.047 3.8 141
  469.8432 1.1 41
  484.8622 2.7 100
  486.8866 0.5 18
  498.8596 0.8 29
  500.8845 6.7 249
  501.892 7.2 268
  510.8551 0.4 14
  510.887 0.7 26
  512.8864 2 74
  514.8576 0.5 18
  524.8838 3.2 119
  526.0731 0.9 33
  528.879 10.4 387
  542.8936 10.6 395
  557.9248 2.5 93
  560.9029 9.2 342
  565.726 1.7 63
  573.9435 0.5 18
  575.9277 3.7 137
  579.7446 0.7 26
  583.7421 1.1 41
  591.9422 5.9 219
  602.9137 11.9 443
  602.9638 0.4 14
  626.7807 11.9 443
  639.7646 3.9 145
  640.7958 1.9 70
  652.7973 3.8 141
  652.9789 1.2 44
  656.7891 14.6 544
  670.808 1.1 41
  670.8246 0.5 18
  712.8112 1.1 41
  717.8417 0.6 22
  730.8381 1.8 67
  803.882 26.8 999
//