MassBank Record: MSBNK-BAFG-CSL2311093898
ACCESSION: MSBNK-BAFG-CSL2311093898
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0fk9-0496100000-ca385d745074cf8eb0cd
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
102.0367 0.4 57
114.0341 0.6 86
115.0414 0.6 86
119.0381 0.5 72
141.0593 0.5 72
142.0284 0.8 115
144.0087 0.6 86
144.0446 0.9 130
144.073 0.5 72
145.0416 0.9 130
147.0279 0.7 101
149.0478 0.9 130
157.0512 0.9 130
158.0229 0.7 101
158.0574 0.5 72
159.023 0.6 86
159.0551 0.9 130
160.0391 0.6 86
173.0333 0.7 101
175.027 1.5 217
176.0353 0.7 101
185.0488 0.5 72
188.0352 0.5 72
188.0506 0.5 72
189.0421 1.1 159
203.057 0.7 101
204.0616 0.4 57
205.0696 0.7 101
217.0589 0.5 72
227.9344 0.4 57
228.94 0.8 115
230.918 0.5 72
231.9245 1 144
240.941 0.7 101
242.9222 0.5 72
242.9449 0.8 115
243.9248 0.5 72
243.9567 0.6 86
245.9391 0.7 101
248.0579 0.6 86
255.9297 0.8 115
256.935 1.1 159
257.9421 3.3 477
258.9506 0.7 101
268.9323 0.9 130
269.9399 0.7 101
269.9606 0.5 72
270.94 1.1 159
271.943 1.3 188
272.9539 1 144
273.9365 6 868
275.9522 0.6 86
283.9196 1.3 188
284.9266 0.9 130
285.9348 0.7 101
285.9565 0.7 101
286.9444 1 144
287.9173 0.6 86
297.9391 1.2 173
299.9138 0.5 72
300.9425 0.7 101
301.9321 6.9 999
311.9505 0.8 115
313.9422 0.6 86
313.967 0.4 57
315.9538 1 144
329.9677 1.4 202
331.9748 0.4 57
339.9495 0.7 101
341.8129 0.5 72
355.8418 1 144
356.9728 0.4 57
357.9601 0.8 115
374.9846 3.1 448
381.8251 1.2 173
382.8378 0.4 57
383.8377 0.7 101
384.8591 0.5 72
385.8155 1.2 173
395.8408 0.5 72
397.8353 0.7 101
398.8421 0.5 72
398.8595 0.7 101
409.8182 0.5 72
410.8422 0.9 130
411.829 1.2 173
411.8534 0.7 101
413.8245 0.4 57
413.8478 0.5 72
423.7984 0.5 72
427.8259 0.5 72
451.8319 0.5 72
500.8737 1.3 188
500.9011 0.6 86
509.7381 0.6 86
//