MassBank Record: MSBNK-BAFG-CSL2311093900
ACCESSION: MSBNK-BAFG-CSL2311093900
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-05fr-0694000000-1d414adc5a9b030339b0
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
102.0362 0.4 88
104.0494 0.5 111
114.0347 0.6 133
118.0277 0.6 133
119.0354 0.6 133
129.0503 0.7 155
130.0295 0.4 88
131.0365 0.6 133
132.0341 0.4 88
132.0451 0.4 88
133.0549 0.5 111
141.0584 0.6 133
142.0289 0.9 199
143.0361 0.5 111
143.0605 0.6 133
144.0083 0.8 177
144.0382 0.5 111
145.0387 0.5 111
145.0492 0.4 88
147.0318 0.8 177
149.0464 0.9 199
158.0224 0.8 177
159.0333 0.6 133
160.0398 0.6 133
173.0455 0.9 199
174.0191 0.5 111
174.0417 0.4 88
175.0269 1.2 266
176.0343 1 222
185.0477 0.7 155
188.0338 0.4 88
189.0425 0.4 88
200.9186 0.6 133
203.0561 0.6 133
204.9197 0.5 111
205.0714 0.7 155
227.9324 0.4 88
228.9411 1 222
229.9492 0.5 111
231.9284 1 222
239.9292 0.6 133
240.9415 1 222
242.9166 0.7 155
242.9505 0.6 133
245.9425 1.1 244
254.9471 0.6 133
255.9259 0.9 199
256.9301 0.5 111
257.9422 3.2 710
258.9098 0.6 133
269.9424 0.9 199
270.9401 1.5 333
271.9222 0.5 111
271.947 1.3 288
273.9367 4.5 999
275.953 0.6 133
283.9222 1 222
285.9363 0.9 199
286.9287 0.5 111
297.9333 0.5 111
299.9179 0.7 155
300.9517 0.5 111
301.9342 3.4 754
311.956 0.5 111
313.9638 0.4 88
315.9512 0.5 111
341.8343 1.2 266
355.8382 1.3 288
369.8216 0.4 88
374.989 1 222
383.8418 0.7 155
385.8291 1.2 266
397.8154 0.4 88
397.8387 0.9 199
398.849 0.4 88
399.8259 0.6 133
399.8452 0.5 111
411.8344 0.5 111
//