ACCESSION: MSBNK-BAFG-CSL2311094776
RECORD_TITLE: Iopromide; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: Iopromide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₄I₃N₃O₈
CH$EXACT_MASS: 790.8698
CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO
CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
CH$LINK: CAS 73334-07-3
CH$LINK: INCHIKEY DGAIEPBNLOQYER-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 4.895 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 791.877
MS$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$SPLASH: splash10-014j-2960000000-3a4b8c468828108cf868
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.0034 0.9 136
  86.0056 0.7 105
  88.0179 0.8 121
  89.0275 4 605
  100.0183 1.1 166
  101.026 2.7 408
  101.9976 0.7 105
  102.0349 0.4 60
  103.0408 0.8 121
  104.048 0.5 75
  113.9972 1.1 166
  116.0115 1.8 272
  116.0367 0.5 75
  117.0201 6.6 999
  128.0133 0.9 136
  129.02 0.6 90
  130.0261 0.5 75
  131.0601 0.4 60
  141.99 0.9 136
  143.0581 0.4 60
  144.0088 1 151
  145.0152 1.6 242
  152.9195 1.1 166
  154.8947 0.8 121
  173.0101 0.5 75
  177.9142 1.6 242
  186.9024 0.5 75
  188.9213 0.7 105
  200.9109 1.2 181
  203.9286 0.7 105
  212.907 1 151
  215.9287 1.2 181
  226.9218 1.4 211
  227.9308 2.4 363
  228.9286 1 151
  241.9085 0.7 105
  243.9262 2 302
  254.9121 0.4 60
  255.9261 0.8 121
  271.9187 2.7 408
  285.9312 0.5 75
  299.9127 3.3 499
  339.8102 0.5 75
//