MassBank Record: MSBNK-BAFG-CSL2311093892
ACCESSION: MSBNK-BAFG-CSL2311093892
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-1159-0930000000-39b68c7253e2d3bef608
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
88.0197 0.5 312
88.0313 0.4 249
91.0428 0.5 312
102.0348 1.1 686
103.0297 0.4 249
103.0424 0.9 561
104.0489 1.1 686
114.0329 0.8 499
115.0407 0.6 374
116.0359 0.6 374
117.0586 0.5 312
118.0506 0.4 249
119.0355 0.9 561
129.0558 0.5 312
130.0297 0.6 374
130.0513 0.4 249
131.0367 1 624
131.0598 0.5 312
132.043 0.4 249
141.0557 0.6 374
142.0287 0.6 374
142.0528 0.6 374
144.0452 0.6 374
145.0413 0.4 249
147.0327 0.8 499
158.0615 0.5 312
160.0425 0.9 561
175.025 0.5 312
176.0352 0.4 249
188.918 0.5 312
200.9192 0.8 499
204.9158 0.5 312
227.9311 0.8 499
231.9294 0.9 561
242.9551 0.4 249
245.9381 0.5 312
257.9421 1.6 999
273.9421 0.6 374
//