ACCESSION: MSBNK-BAFG-CSL2311107908
RECORD_TITLE: Iomeprol; 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$NAME: Iomeprol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₂I₃N₃O₈
CH$EXACT_MASS: 776.8541
CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
CH$LINK: CAS 78649-41-9
CH$LINK: INCHIKEY NJKDOADNQSYQEV-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 4.596 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 777.8614
MS$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$SPLASH: splash10-000i-0294300000-72c6251366575e6202cc
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  119.0349 0.9 16
  132.0437 1.1 20
  136.0383 0.7 12
  147.0314 0.7 12
  148.0389 1.7 31
  149.0459 1.1 20
  161.0467 3.5 64
  162.055 1.5 27
  164.0341 0.6 11
  174.0187 0.9 16
  175.0284 0.7 12
  176.0332 0.9 16
  177.042 2.9 53
  178.0504 0.6 11
  187.0227 0.7 12
  204.0283 0.6 11
  204.0558 0.6 11
  205.0247 0.5 9
  206.0454 0.7 12
  217.9468 0.6 11
  222.0416 1.2 22
  245.9381 1.7 31
  247.073 0.6 11
  257.9407 2.8 51
  258.9478 1.1 20
  261.0877 0.6 11
  273.9353 6.3 116
  275.9542 1.3 24
  277.0839 2.3 42
  285.9365 0.8 14
  287.952 54.1 999
  288.9599 0.9 16
  300.9496 0.8 14
  301.931 3.5 64
  302.9641 0.7 12
  305.9656 1.7 31
  313.9295 1.6 29
  314.9608 0.8 14
  330.9535 1.6 29
  331.9416 19.5 360
  346.9938 1.3 24
  374.9868 2.4 44
  386.9864 0.8 14
  404.995 24.9 459
  414.8533 0.6 11
  414.8677 0.7 12
//