ACCESSION: MSBNK-BAFG-CSL2311107909
RECORD_TITLE: Iomeprol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-000i-0391100000-bfdd7b4bb5076adbf875
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  104.049 0.5 9
  119.0373 1.4 26
  131.0349 0.6 11
  132.0435 1.1 21
  136.0379 0.7 13
  146.023 1.2 23
  147.0319 0.5 9
  148.039 0.6 11
  149.0458 1.7 32
  160.0384 0.7 13
  161.0467 6.8 130
  162.0219 0.6 11
  162.0546 1.1 21
  163.0603 0.8 15
  175.0267 0.7 13
  176.0351 1 19
  177.0417 3.4 65
  178.0488 0.7 13
  179.059 0.6 11
  187.025 0.8 15
  204.0282 0.9 17
  204.0672 0.5 9
  205.0249 0.9 17
  205.0598 0.7 13
  206.0441 0.7 13
  217.0649 0.8 15
  217.9447 0.6 11
  231.0661 0.5 9
  245.9407 1.6 30
  247.0755 0.7 13
  257.943 4 76
  261.0899 0.7 13
  273.9354 4.9 93
  275.95 0.8 15
  277.0817 1 19
  285.937 0.7 13
  286.947 0.7 13
  287.9525 52.1 999
  288.9606 1.4 26
  301.9318 2.1 40
  305.9651 0.9 17
  313.9322 0.8 15
  330.9576 0.6 11
  331.9408 9.4 180
  374.9936 1 19
  404.9942 8.2 157
  413.8332 0.5 9
//