ACCESSION: MSBNK-BAFG-CSL2311093893
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-060s-0970000000-5b62e59a37ac93f8d848
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  91.0426 1 344
  102.0348 1.1 378
  103.0439 0.6 206
  104.014 0.5 172
  104.0513 0.6 206
  114.0358 0.9 310
  115.0433 1.1 378
  116.0486 1.1 378
  117.0459 0.4 137
  119.0392 0.6 206
  128.0511 0.8 275
  129.0508 0.9 310
  130.0295 0.6 206
  131.0367 1.4 482
  131.0622 0.6 206
  132.0451 0.9 310
  142.0285 0.7 241
  144.0095 0.5 172
  144.045 0.8 275
  145.0402 1 344
  146.0495 0.5 172
  147.0318 1.1 378
  147.0566 0.5 172
  149.0468 0.7 241
  157.0531 0.7 241
  158.0237 0.7 241
  169.047 0.6 206
  172.0585 0.5 172
  173.0398 0.5 172
  175.0259 1 344
  176.0356 0.4 137
  186.0459 0.7 241
  188.9246 0.6 206
  189.0442 0.6 206
  200.9182 0.8 275
  203.0483 0.4 137
  204.9159 0.6 206
  227.9334 0.6 206
  228.9402 0.6 206
  229.9446 0.4 137
  231.9274 1.7 585
  239.9318 0.9 310
  240.9386 0.8 275
  242.9426 0.6 206
  243.9271 0.5 172
  245.941 1.5 516
  255.9281 0.9 310
  256.9333 0.8 275
  257.9423 2.9 999
  269.9444 0.5 172
  270.9375 1.2 413
  271.9491 1 344
  273.9371 2.1 723
  283.9215 0.4 137
  287.9191 0.4 137
  301.9316 1 344
  341.8278 0.6 206
  355.8403 0.5 172
//