ACCESSION: MSBNK-BAFG-CSL2311108049
RECORD_TITLE: Iobitridol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0udi-0003932000-8497fc36c140ea690c4f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  170.0215 0.5 62
  273.0852 0.7 87
  285.9401 0.4 49
  296.9281 0.8 99
  313.9323 0.5 62
  317.962 1 124
  321.1126 0.8 99
  325.9349 0.8 99
  326.9422 0.8 99
  339.9098 0.9 112
  343.9415 1.2 149
  344.9452 0.7 87
  369.9155 0.7 87
  387.9336 2.5 312
  395.8442 0.4 49
  400.9975 4.9 611
  413.8116 1.8 224
  425.8292 0.4 49
  426.9767 1.4 174
  431.0123 2 249
  439.7934 3.2 399
  449.0226 0.8 99
  451.8268 0.5 62
  456.996 1.1 137
  467.8273 0.6 74
  470.8522 2.2 274
  475 0.9 112
  481.8471 0.7 87
  497.7202 0.7 87
  497.8315 5.5 686
  499.8492 0.5 62
  515.8361 0.4 49
  541.7206 0.6 74
  554.8924 8 999
  584.8932 0.7 87
  584.9231 1.2 149
  602.9159 4.8 599
  628.7763 0.7 87
  628.8008 1.5 187
  641.9268 0.5 62
  641.9721 0.5 62
//