ACCESSION: MSBNK-BAFG-CSL2311094780
RECORD_TITLE: Iopromide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-05fu-0001391300-e4e77744ce90fd7f324e
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  245.0577 0.6 11
  291.1 0.7 13
  299.9135 6.4 122
  312.9445 0.9 17
  316.9388 0.7 13
  326.8996 1.8 34
  330.956 0.6 11
  354.9552 0.6 11
  357.9182 3.3 62
  372.9657 7.7 146
  386.9828 3.8 72
  388.964 0.9 17
  399.9528 2.4 45
  401.0016 1.3 24
  404.9928 2.1 40
  413.8169 3 57
  413.9719 9.4 179
  414.865 0.9 17
  414.9791 0.8 15
  418.0058 0.7 13
  419.0114 1.2 22
  423.7968 2.3 43
  425.8144 3.6 68
  430.9715 2 38
  438.8349 0.7 13
  440.8295 0.6 11
  441.8308 0.6 11
  444.9902 10.4 198
  446.0032 0.6 11
  447.0057 0.8 15
  456.856 3.8 72
  460.041 0.6 11
  469.8424 0.7 13
  485.8318 4.9 93
  498.8632 1.2 22
  510.8722 0.7 13
  512.8863 0.8 15
  513.8874 0.6 11
  523.8724 0.9 17
  527.8674 15.4 293
  531.9 13.5 257
  540.8741 3 57
  541.883 8.8 167
  545.9129 6.3 120
  554.8954 1.8 34
  558.8861 39.9 760
  558.9326 0.6 11
  572.9032 52.4 999
  595.7366 3 57
  645.9569 6.7 127
  668.7881 0.6 11
  682.81 2.4 45
  686.7963 11.6 221
  700.8154 9 171
  718.8183 0.9 17
  773.8691 15.2 289
  791.8817 37.8 720
//