ACCESSION: MSBNK-BAFG-CSL2311108056
RECORD_TITLE: Iobitridol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0udi-0002948000-831c3b397c7796aabb31
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  275.0989 0.6 31
  321.1065 1 52
  339.9087 1 52
  343.9455 0.9 47
  344.9501 0.4 21
  345.9563 0.4 21
  369.917 0.8 42
  387.9299 1.5 78
  400.9983 4.7 247
  413.8096 1.1 57
  416.9958 0.6 31
  426.9839 1.4 73
  431.0082 1.6 84
  439.7913 1 52
  449.0207 2.7 141
  456.9845 0.7 36
  467.8238 0.7 36
  470.8388 1.1 57
  474.995 3.4 178
  477.0139 0.9 47
  481.84 0.5 26
  497.8329 5.5 289
  499.8471 0.9 47
  500.8885 0.8 42
  515.8362 1 52
  515.8583 0.5 26
  554.8895 6 315
  557.9172 0.5 26
  575.9235 0.6 31
  584.8991 3.9 205
  602.9097 19 999
  625.7443 1.2 63
  628.7767 1 52
  628.7969 1.4 73
  641.9622 0.7 36
  671.9808 0.7 36
  689.9697 1.4 73
//