MassBank Record: MSBNK-BAFG-CSL2311093902
ACCESSION: MSBNK-BAFG-CSL2311093902
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0uk9-0269310000-98b0be72068a081133d4
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
133.0497 0.5 54
142.028 0.8 86
157.0517 0.4 43
158.0233 0.9 97
159.0614 0.6 65
160.0373 0.5 54
169.0458 0.5 54
172.0378 0.5 54
173.0341 0.4 43
173.0467 0.6 65
174.0398 0.4 43
175.0246 2 217
176.0317 0.9 97
185.0464 0.4 43
187.0523 0.9 97
189.0414 0.6 65
203.0564 0.8 86
204.0658 0.5 54
217.0432 0.5 54
228.9387 0.5 54
229.0698 0.6 65
240.938 0.6 65
244.9331 0.4 43
245.9397 0.7 76
247.0713 0.7 76
248.057 0.7 76
249.0907 0.7 76
255.9249 0.4 43
255.9495 0.4 43
256.9332 0.6 65
257.9399 3 325
258.9344 0.4 43
268.9329 1.2 130
269.9405 0.8 86
269.9638 0.5 54
270.9454 1.1 119
271.9455 1.1 119
272.9532 1.1 119
273.9366 4.8 521
275.9514 1.4 152
283.9206 1 108
284.9276 0.6 65
285.9347 0.8 86
285.9576 0.7 76
286.9353 0.7 76
286.9639 0.5 54
287.9149 0.8 86
287.9447 0.5 54
296.9302 0.8 86
297.9365 0.9 97
299.914 0.5 54
299.9515 0.4 43
300.9454 0.7 76
301.9294 9.2 999
311.9527 0.9 97
312.9456 1 108
313.9639 0.8 86
315.9496 1.7 184
329.967 1.4 152
331.9785 0.5 54
338.9659 0.4 43
339.9454 1.3 141
341.8297 0.7 76
341.966 0.6 65
342.9536 0.4 43
344.9774 0.5 54
355.8436 1 108
357.9599 1.4 152
362.9718 0.4 43
362.9877 0.8 86
369.8299 0.8 86
372.9632 0.5 54
372.9825 0.4 43
374.9837 5.7 618
381.845 0.5 54
383.834 0.9 97
383.8533 1 108
385.8151 2 217
395.8301 1.1 119
395.8624 0.5 54
396.8284 0.6 65
397.8189 1.5 162
397.8407 1 108
398.8522 1.4 152
399.8342 1.8 195
409.8247 0.9 97
410.8236 0.4 43
411.835 3.5 380
412.8357 0.8 86
413.8168 1.5 162
422.8524 0.8 86
423.8314 0.6 65
425.8092 1.2 130
425.8414 0.8 86
426.8516 1.1 119
427.8263 0.6 65
438.835 0.5 54
439.8247 0.4 43
451.8264 1.7 184
500.8837 5.1 553
512.8802 0.6 65
514.8544 1.2 130
528.8753 0.4 43
626.7749 1 108
//