ACCESSION: MSBNK-Eawag-EA024208
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 242

CH$NAME: Iopromide
CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄I₃N₃O₈
CH$EXACT_MASS: 790.8698
CH$SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
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$LINK: KEGG D01893
CH$LINK: PUBCHEM CID:3736
CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3605
CH$LINK: COMPTOX DTXSID0023163

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 132.9579
MS$FOCUSED_ION: PRECURSOR_M/Z 791.877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00dl-0000081900-4b5238662a76892280cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  293.904 C10HINO2+ 1 293.9047 -2.15
  478.0446 C16H21IN3O6+ 1 478.047 -4.87
  558.8849 C13H22I3+ 2 558.885 -0.23
  572.9007 C14H24I3+ 2 572.9007 0.1
  686.7984 C14H14I3N2O6+ 2 686.7981 0.53
  700.8155 C15H16I3N2O6+ 2 700.8137 2.6
  773.8687 C18H23I3N3O7+ 1 773.8665 2.88
  791.8776 C18H25I3N3O8+ 1 791.877 0.71
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  293.904 3525.1 128
  478.0446 3819.3 139
  558.8849 8835.8 321
  572.9007 27417.1 999
  686.7984 6468.9 235
  700.8155 6256.6 227
  773.8687 8166.1 297
  791.8776 26154.1 952
//