ACCESSION: MSBNK-BAFG-CSL2311107913
RECORD_TITLE: Iomeprol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-01p9-0960000000-27a20d0c45274f0a96d6
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  90.0334 1 61
  91.0426 1.3 79
  92.049 0.8 49
  93.0576 0.6 36
  103.0415 0.9 55
  104.0486 1.4 85
  118.0262 1.8 110
  119.0355 2.1 128
  119.0566 0.4 24
  120.0443 0.7 42
  130.027 0.5 30
  131.0363 2.7 165
  132.0435 2.2 134
  133.0513 0.6 36
  136.0367 0.5 30
  146.0223 2.7 165
  147.0315 0.5 30
  148.0374 1.1 67
  149.0458 0.9 55
  159.0288 0.4 24
  159.0537 0.4 24
  160.0369 1.1 67
  161.0458 8.7 533
  162.0519 1.3 79
  174.0412 0.6 36
  176.0345 0.5 30
  176.0536 0.4 24
  177.0413 2.4 147
  177.9134 0.7 42
  187.051 0.4 24
  188.9158 1.4 85
  205.0587 0.9 55
  217.9433 1.4 85
  229.9437 0.4 24
  231.9242 0.8 49
  245.944 1.1 67
  257.9408 5.2 318
  273.9342 1.1 67
  286.9197 0.6 36
  287.9509 16.3 999
  313.9415 0.4 24
  331.9401 0.7 42
//