ACCESSION: MSBNK-BAFG-CSL2311108051
RECORD_TITLE: Iobitridol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-000j-0037910000-631533f46840a6bfa4ee
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  170.0261 0.8 235
  200.0365 0.5 146
  273.0865 0.9 264
  275.0975 0.5 146
  296.927 1.7 499
  313.9316 1 293
  317.9668 0.8 235
  325.9432 0.4 117
  326.9407 0.7 205
  339.9056 1.2 352
  343.9413 1.4 411
  344.9465 0.5 146
  369.924 0.4 117
  383.8063 0.9 264
  385.8177 0.6 176
  400.998 1.1 323
  423.8399 1.3 381
  425.8154 0.7 205
  439.7883 3.4 999
  467.8079 0.4 117
  470.8382 0.6 176
  497.8327 1.9 558
  554.879 0.7 205
  554.904 0.6 176
//