MassBank Record: MSBNK-BAFG-CSL2311093893
ACCESSION: MSBNK-BAFG-CSL2311093893
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-060s-0970000000-5b62e59a37ac93f8d848
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
91.0426 1 344
102.0348 1.1 378
103.0439 0.6 206
104.014 0.5 172
104.0513 0.6 206
114.0358 0.9 310
115.0433 1.1 378
116.0486 1.1 378
117.0459 0.4 137
119.0392 0.6 206
128.0511 0.8 275
129.0508 0.9 310
130.0295 0.6 206
131.0367 1.4 482
131.0622 0.6 206
132.0451 0.9 310
142.0285 0.7 241
144.0095 0.5 172
144.045 0.8 275
145.0402 1 344
146.0495 0.5 172
147.0318 1.1 378
147.0566 0.5 172
149.0468 0.7 241
157.0531 0.7 241
158.0237 0.7 241
169.047 0.6 206
172.0585 0.5 172
173.0398 0.5 172
175.0259 1 344
176.0356 0.4 137
186.0459 0.7 241
188.9246 0.6 206
189.0442 0.6 206
200.9182 0.8 275
203.0483 0.4 137
204.9159 0.6 206
227.9334 0.6 206
228.9402 0.6 206
229.9446 0.4 137
231.9274 1.7 585
239.9318 0.9 310
240.9386 0.8 275
242.9426 0.6 206
243.9271 0.5 172
245.941 1.5 516
255.9281 0.9 310
256.9333 0.8 275
257.9423 2.9 999
269.9444 0.5 172
270.9375 1.2 413
271.9491 1 344
273.9371 2.1 723
283.9215 0.4 137
287.9191 0.4 137
301.9316 1 344
341.8278 0.6 206
355.8403 0.5 172
//