MassBank Record: MSBNK-BAFG-CSL2311093894
ACCESSION: MSBNK-BAFG-CSL2311093894
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0k9t-0950000000-cf5755e9133e7a3d863a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
91.0425 0.7 279
102.0337 1.2 479
103.0424 0.6 239
104.0153 0.6 239
104.0497 0.9 359
114.0339 1 399
115.0407 0.9 359
116.0352 0.6 239
116.0471 0.8 319
117.0439 0.5 199
118.0274 0.4 159
118.0562 0.5 199
119.0366 0.7 279
128.0471 0.4 159
129.0434 0.5 199
130.0284 0.4 159
131.0368 1.2 479
132.0434 0.7 279
142.028 0.7 279
142.0547 0.7 279
143.058 0.6 239
144.0069 0.6 239
145.0417 1.6 639
147.031 0.9 359
149.0514 0.5 199
158.0231 0.5 199
159.0582 0.5 199
160.0377 0.5 199
175.0263 0.7 279
186.0546 0.4 159
188.9222 0.7 279
200.9214 0.8 319
204.9143 0.5 199
227.9261 0.5 199
228.9349 0.7 279
229.9445 0.5 199
231.9234 1.1 439
240.9462 0.5 199
242.9381 0.4 159
243.924 0.4 159
245.9425 1.6 639
253.9461 0.5 199
255.9277 0.5 199
257.9407 2.5 999
270.9405 0.7 279
273.9395 1.4 559
301.9272 0.6 239
//