MassBank Record: MSBNK-BAFG-CSL2311108058
ACCESSION: MSBNK-BAFG-CSL2311108058
RECORD_TITLE: Iobitridol; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: Iobitridol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C20H28I3N3O9
CH$EXACT_MASS: 834.896
CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO
CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
CH$LINK: CAS
136949-58-1
CH$LINK: INCHIKEY
YLPBXIKWXNRACS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 4.58 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 835.9032
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: splash10-0f7a-0014930000-631318a94a622477d5b5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
170.0226 0.7 107
199.0609 0.5 76
218.0475 0.8 122
273.0922 0.5 76
285.9396 0.4 61
296.9285 1.5 230
313.9304 0.7 107
321.1081 0.5 76
325.9322 0.5 76
326.9446 0.9 138
339.9071 1.1 169
343.9416 1.2 184
345.9635 0.4 61
369.9199 1 153
383.7991 0.6 92
385.8215 1.5 230
387.9281 1 153
400.9992 1.5 230
413.8036 0.4 61
423.8331 1.2 184
426.9799 0.5 76
431.0176 0.7 107
439.7889 6.5 999
451.8315 0.8 122
456.9831 0.4 61
467.8316 0.6 92
470.8432 0.6 92
481.8345 0.5 76
497.8276 3.8 584
515.8496 1.3 199
554.8942 3.5 537
584.8893 0.7 107
584.9183 0.4 61
602.9122 1.2 184
628.7913 0.7 107
//