MassBank Record: MSBNK-BAFG-CSL2311093899
ACCESSION: MSBNK-BAFG-CSL2311093899
RECORD_TITLE: Iohexol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0ki2-0981000000-6c8215b3c7a9aec2bb70
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
88.0183 0.5 124
91.044 0.5 124
102.0351 0.7 174
103.041 0.8 199
104.016 0.5 124
104.0486 0.6 149
114.0338 0.9 224
115.0413 0.6 149
116.0118 0.5 124
116.0492 0.8 199
117.0562 0.4 99
119.0349 0.7 174
128.051 0.4 99
130.0272 0.9 224
130.058 0.4 99
131.0367 0.8 199
132.0441 0.7 174
133.0507 0.5 124
141.0563 0.7 174
142.0299 1.1 274
143.0368 0.4 99
144.0059 0.5 124
144.046 0.5 124
145.0405 1.7 424
146.048 0.5 124
147.0313 1 249
149.0488 1.3 324
157.0518 1 249
158.024 0.9 224
158.0441 0.5 124
159.0525 0.9 224
160.0387 0.9 224
169.0403 0.5 124
173.0359 0.6 149
173.0742 0.4 99
174.0249 0.5 124
175.0259 1.6 399
176.0336 0.9 224
185.049 0.6 149
187.0475 0.6 149
188.0626 0.5 124
188.9218 0.4 99
189.0434 0.5 124
200.9227 0.6 149
204.9143 0.6 149
217.0594 0.4 99
227.9314 0.5 124
228.9377 1.5 374
229.9479 0.6 149
230.9221 0.7 174
231.9238 1.5 374
239.9299 0.4 99
240.9343 0.8 199
242.9186 1.1 274
243.9275 0.5 124
244.9333 0.6 149
245.9428 1.5 374
254.9444 0.4 99
256.9324 1.1 274
257.9415 4 999
258.9112 0.5 124
258.9462 0.6 149
269.9417 0.8 199
270.94 1 249
271.9471 0.9 224
272.9516 0.4 99
273.9373 3.9 974
283.9207 0.8 199
285.942 0.8 199
286.9446 0.5 124
300.9473 0.5 124
301.9323 2.9 724
315.9398 0.4 99
341.8283 0.5 124
355.8476 1.1 274
367.85 0.4 99
374.985 0.4 99
411.8365 0.5 124
//