ACCESSION: MSBNK-BAFG-CSL2311094778
RECORD_TITLE: Iopromide; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05i4-0013690000-b25f208e5dd11591ecdd
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  228.0454 0.5 13
  232.0795 0.5 13
  245.0599 0.5 13
  259.0711 1.2 31
  277.0825 0.6 15
  283.9222 0.4 10
  284.923 0.5 13
  291.0987 2.5 65
  298.928 0.5 13
  298.9653 0.7 18
  299.9149 13.1 340
  312.9441 0.7 18
  313.9313 0.9 23
  314.9406 0.4 10
  315.9462 1 26
  316.942 1.3 33
  326.9008 3.1 80
  328.9424 1.1 28
  329.9291 0.4 10
  330.9589 1.5 39
  340.9444 0.4 10
  342.9601 0.9 23
  343.9645 0.5 13
  354.9568 0.8 20
  357.9214 7.8 202
  368.9719 1.2 31
  372.9681 14 364
  385.9761 0.7 18
  386.9826 8.4 218
  388.9645 1.4 36
  399.9531 2.1 54
  400.9616 0.5 13
  400.9995 1.6 41
  404.9911 4.5 117
  410.8265 0.9 23
  413.8123 5.8 150
  413.8468 0.7 18
  413.9711 16 416
  414.8552 1.3 33
  414.9812 1.1 28
  418.0064 1 26
  419.0122 3.3 85
  423.796 3.5 91
  423.8431 0.8 20
  425.8128 5.2 135
  430.9704 3.1 80
  436.8335 0.4 10
  438.818 0.6 15
  440.8314 1.8 46
  441.8439 0.7 18
  442.8451 1 26
  444.9886 14.4 374
  447.0027 0.6 15
  453.8078 1.2 31
  456.8551 7.3 189
  467.8463 0.6 15
  468.8551 0.6 15
  469.8403 1.1 28
  485.8318 8.1 210
  496.8495 0.4 10
  498.8612 1.4 36
  510.8616 0.9 23
  512.8779 1.6 41
  513.8909 0.8 20
  523.8704 0.5 13
  526.8484 0.5 13
  527.8687 22.6 587
  531.8982 11.5 299
  540.8761 4.1 106
  541.8833 11.2 291
  545.9119 6.4 166
  554.8996 3.4 88
  558.8859 38.4 999
  571.9196 0.7 18
  572.9023 27.6 718
  595.7293 3.9 101
  645.9511 8.5 221
  686.7841 0.6 15
  686.8142 0.6 15
  700.8116 0.8 20
  773.8669 3 78
  773.8985 0.4 10
//