ACCESSION: MSBNK-BAFG-CSL2311094770
RECORD_TITLE: Iopromide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ftr-3940000000-deed5b19e0d2dd8a9390
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  45.0413 0.5 106
  67.0214 0.6 127
  77.0054 0.9 191
  86.0048 0.7 148
  88.0195 1.2 255
  89.0263 4 850
  100.0193 1.1 233
  101.0254 1.7 361
  101.9958 0.6 127
  113.9974 1.3 276
  115.0379 0.4 85
  116.014 0.8 170
  117.0206 4.7 999
  128.0122 0.7 148
  129.0197 0.5 106
  129.0454 0.4 85
  130.0309 0.5 106
  141.9912 0.8 170
  144.0074 0.7 148
  145.0157 0.7 148
  152.9184 1.1 233
  154.9002 0.6 127
  173.011 0.6 127
  176.92 0.5 106
  177.9133 1.4 297
  188.9224 0.8 170
  200.9104 1.1 233
  203.9255 0.5 106
  212.9051 0.5 106
  215.9296 1 212
  226.9192 0.5 106
  227.927 1.6 340
  243.9249 1.4 297
  254.9197 0.6 127
  255.9278 0.7 148
  269.9032 0.5 106
  271.9189 1.1 233
  299.9158 1.5 318
  339.8108 0.4 85
//