ACCESSION: MSBNK-BAFG-CSL2311093899
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ki2-0981000000-6c8215b3c7a9aec2bb70
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  88.0183 0.5 124
  91.044 0.5 124
  102.0351 0.7 174
  103.041 0.8 199
  104.016 0.5 124
  104.0486 0.6 149
  114.0338 0.9 224
  115.0413 0.6 149
  116.0118 0.5 124
  116.0492 0.8 199
  117.0562 0.4 99
  119.0349 0.7 174
  128.051 0.4 99
  130.0272 0.9 224
  130.058 0.4 99
  131.0367 0.8 199
  132.0441 0.7 174
  133.0507 0.5 124
  141.0563 0.7 174
  142.0299 1.1 274
  143.0368 0.4 99
  144.0059 0.5 124
  144.046 0.5 124
  145.0405 1.7 424
  146.048 0.5 124
  147.0313 1 249
  149.0488 1.3 324
  157.0518 1 249
  158.024 0.9 224
  158.0441 0.5 124
  159.0525 0.9 224
  160.0387 0.9 224
  169.0403 0.5 124
  173.0359 0.6 149
  173.0742 0.4 99
  174.0249 0.5 124
  175.0259 1.6 399
  176.0336 0.9 224
  185.049 0.6 149
  187.0475 0.6 149
  188.0626 0.5 124
  188.9218 0.4 99
  189.0434 0.5 124
  200.9227 0.6 149
  204.9143 0.6 149
  217.0594 0.4 99
  227.9314 0.5 124
  228.9377 1.5 374
  229.9479 0.6 149
  230.9221 0.7 174
  231.9238 1.5 374
  239.9299 0.4 99
  240.9343 0.8 199
  242.9186 1.1 274
  243.9275 0.5 124
  244.9333 0.6 149
  245.9428 1.5 374
  254.9444 0.4 99
  256.9324 1.1 274
  257.9415 4 999
  258.9112 0.5 124
  258.9462 0.6 149
  269.9417 0.8 199
  270.94 1 249
  271.9471 0.9 224
  272.9516 0.4 99
  273.9373 3.9 974
  283.9207 0.8 199
  285.942 0.8 199
  286.9446 0.5 124
  300.9473 0.5 124
  301.9323 2.9 724
  315.9398 0.4 99
  341.8283 0.5 124
  355.8476 1.1 274
  367.85 0.4 99
  374.985 0.4 99
  411.8365 0.5 124
//