MassBank Record: MSBNK-BAFG-CSL2311093887
ACCESSION: MSBNK-BAFG-CSL2311093887
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0umi-0019551000-701597a9a6ad83dee4b1
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
144.0425 0.4 17
158.0209 0.4 17
173.0437 0.6 26
175.0266 0.9 39
185.0453 0.4 17
204.0521 1.3 57
205.0755 0.6 26
228.9388 0.8 35
229.0672 0.5 22
247.0677 0.6 26
248.081 0.6 26
249.0854 0.6 26
257.9377 0.9 39
258.9501 0.5 22
273.9344 1.5 66
275.9476 0.7 30
284.9322 0.5 22
285.933 0.6 26
286.9342 0.9 39
291.0965 0.5 22
296.929 0.8 35
297.9352 0.6 26
299.9188 0.6 26
299.9473 0.7 30
300.9505 1.3 57
301.9314 8.8 387
307.0922 0.8 35
311.9573 0.5 22
313.9317 0.5 22
313.9635 0.8 35
314.9604 0.9 39
315.947 1 44
321.1063 2.4 105
323.9144 0.6 26
323.9505 0.6 26
324.9252 0.6 26
325.9328 0.7 30
326.9525 0.5 22
327.9105 0.5 22
327.9434 0.5 22
328.9797 0.6 26
329.962 1.2 52
338.9664 0.4 17
339.9457 2.3 101
342.9322 0.6 26
344.9744 0.7 30
345.9551 0.4 17
350.9875 1.3 57
355.8457 0.7 30
356.9727 1.1 48
357.9586 6 264
359.9702 0.6 26
362.9873 2.2 96
367.8429 0.7 30
372.9683 0.9 39
373.9833 0.7 30
374.9835 22.7 999
375.971 0.7 30
382.8296 0.4 17
383.8351 0.8 35
384.8578 0.9 39
385.8122 0.5 22
388.9962 0.8 35
395.8454 0.5 22
396.8396 0.5 22
397.8029 0.5 22
397.8204 0.6 26
397.848 0.8 35
403.0181 1 44
409.8127 0.5 22
410.8268 1.8 79
411.8339 2.5 110
412.8768 0.4 17
413.0001 1 44
413.8156 2.9 127
413.8635 0.5 22
416.9926 0.8 35
423.798 0.4 17
424.8421 0.5 22
425.816 3.5 154
426.8436 1.1 48
427.839 0.5 22
431.0081 1.6 70
433.0306 0.5 22
435.0039 1.1 48
438.8463 0.7 30
439.8294 1.7 74
441.8458 1 44
449.021 3.4 149
451.8293 7.1 312
458.8869 0.6 26
469.8325 2.4 105
482.8732 0.9 39
484.8537 0.5 22
486.8616 0.5 22
498.8677 1.9 83
500.8821 17.8 783
501.8877 1.1 48
509.7319 0.9 39
510.871 0.7 30
512.891 1.8 79
514.8434 0.8 35
514.8678 2.4 105
524.8772 1.2 52
528.878 8.8 387
542.8955 4.4 193
560.9034 2.2 96
579.7382 0.7 30
626.7798 8 352
652.7772 1 44
656.8023 0.5 22
//