MassBank Record: MSBNK-BAFG-CSL2311093890
ACCESSION: MSBNK-BAFG-CSL2311093890
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0uk9-0139330000-4914279f1f41edcaa432
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
142.0278 0.7 50
144.0461 0.6 43
149.0483 0.7 50
158.0235 0.4 28
172.0394 0.7 50
175.0282 1.8 130
176.0318 0.4 28
176.0595 0.4 28
185.0481 0.4 28
186.0164 0.4 28
187.0532 0.6 43
189.0427 0.7 50
203.0585 1.1 79
204.0514 0.5 36
204.0611 0.6 43
205.0737 0.5 36
217.0618 0.7 50
247.0754 0.7 50
248.0582 0.6 43
248.0799 0.7 50
253.9472 0.4 28
257.9435 1.9 137
258.9473 0.7 50
268.9343 0.8 57
270.917 0.5 36
272.9497 0.6 43
273.935 3 217
275.953 1.1 79
283.9474 0.5 36
284.9322 1.1 79
285.9375 0.4 28
285.9673 0.6 43
286.943 0.8 57
286.9662 0.5 36
287.9573 0.4 28
291.1003 0.6 43
296.9383 0.5 36
297.9373 0.5 36
297.9625 0.5 36
299.9493 0.7 50
300.9485 1.4 101
301.9321 9.6 694
301.9674 0.6 43
311.9543 0.7 50
312.9506 0.5 36
313.9282 0.6 43
313.9632 1.2 86
314.9663 0.4 28
315.9485 1.1 79
321.111 1.7 123
323.9503 1 72
324.9444 0.7 50
326.964 0.7 50
327.9453 0.5 36
328.9778 0.5 36
329.9648 1.5 108
331.9755 0.6 43
339.9466 1.1 79
341.822 0.4 28
344.9792 0.7 50
346.9837 0.6 43
350.982 0.8 57
355.8442 0.9 65
356.9773 0.7 50
357.9605 3.6 260
362.983 1.9 137
367.8466 0.8 57
372.9709 1.2 86
374.9852 13.8 999
375.969 0.8 57
381.8252 0.8 57
382.8392 0.5 36
383.8357 0.8 57
385.824 2 144
389.009 0.6 43
396.8419 0.5 36
397.8192 1.1 79
397.8415 1.7 123
398.859 0.6 43
399.8318 0.9 65
403.0151 1.2 86
407.0071 0.4 28
409.8353 0.4 28
410.8237 1.1 79
411.8291 1.4 101
411.8473 1.1 79
413.8159 2.5 180
413.8478 0.7 50
422.86 0.5 36
423.7956 0.8 57
424.8565 0.7 50
425.8124 2.2 159
426.8371 0.5 36
427.8244 0.5 36
427.8401 0.5 36
431.0096 0.6 43
435.008 0.5 36
439.8291 0.5 36
442.8515 0.4 28
451.8329 3.2 231
498.8603 0.9 65
498.8797 1 72
500.8821 11.3 818
501.8823 0.4 28
514.8649 1.7 123
524.8802 0.5 36
528.8781 4.7 340
542.8872 2.3 166
560.9105 0.8 57
626.784 2.6 188
//