MassBank Record: EA024003



 Iomeprol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024003
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 240

CH$NAME: Iomeprol CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H22I3N3O8 CH$EXACT_MASS: 776.8541 CH$SMILES: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: KEGG D01719 CH$LINK: PUBCHEM CID:3731 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3600
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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 1.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 132.9578 MS$FOCUSED_ION: PRECURSOR_M/Z 777.8614 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: splash10-0udi-0000910000-c35ce58fc36bb85b484d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.0601 C3H8NO+ 1 74.06 1.21 293.9139 C6H3IN2O4+ 1 293.9132 2.53 319.9407 C9H7INO4+ 1 319.9414 -2.13 331.9422 C10H7INO4+ 1 331.9414 2.28 374.9839 C12H12IN2O4+ 1 374.9836 0.77 386.983 C13H12IN2O4+ 1 386.9836 -1.61 404.9942 C13H14IN2O5+ 1 404.9942 0.03 423.0051 C13H16IN2O6+ 1 423.0048 0.71 446.8454 C9H7I2NO4+ 2 446.8459 -1.13 531.8987 C13H14I2N2O5+ 2 531.8987 0.11 558.8858 C14H13I2N2O6+ 3 558.8858 0.13 686.7981 C17H12I3N3O3+ 2 686.8007 -3.82 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 74.0601 6705.7 12 293.9139 7506.4 13 319.9407 2781.3 5 331.9422 11786.9 21 374.9839 8942.7 16 386.983 10132.9 18 404.9942 538295.4 999 423.0051 12606.9 23 446.8454 5689.4 10 531.8987 53181.9 98 558.8858 44318 82 686.7981 4982.6 9 //