MassBank Record: EA024004



 Iomeprol; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024004
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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-0035900000-49c23bf3a3d5d162933d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.0601 C3H8NO+ 1 74.06 1.48 175.0271 C9H5NO3+ 1 175.0264 3.92 220.0477 C10H8N2O4+ 1 220.0479 -0.54 221.0925 C11H13N2O3+ 1 221.0921 2 222.0394 C10H8NO5+ 1 222.0397 -1.17 249.0863 C12H13N2O4+ 1 249.087 -2.78 273.9355 C8H5INO2+ 1 273.936 -1.51 277.0805 C13H13N2O5+ 2 277.0819 -4.94 287.9513 C9H7INO2+ 1 287.9516 -0.91 290.9633 C8H8IN2O2+ 1 290.9625 2.88 291.9458 C8H7INO3+ 1 291.9465 -2.53 293.8899 C6HINO5+ 1 293.8894 1.75 301.931 C9H5INO3+ 1 301.9309 0.44 302.964 C9H8IN2O2+ 1 302.9625 4.94 305.9626 C9H9INO3+ 1 305.9622 1.32 331.941 C10H7INO4+ 1 331.9414 -1.42 346.9899 C11H12IN2O3+ 2 346.9887 3.41 349.9517 C10H9INO5+ 1 349.952 -0.88 374.9839 C12H12IN2O4+ 1 374.9836 0.77 386.9825 C13H12IN2O4+ 2 386.9836 -3 404.9939 C13H14IN2O5+ 1 404.9942 -0.61 423.0039 C13H16IN2O6+ 1 423.0048 -2.06 446.8458 C9H7I2NO4+ 1 446.8459 -0.32 558.888 C14H13I2N2O6+ 2 558.8858 4.05 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 74.0601 2555.4 6 175.0271 3436 8 220.0477 3809.7 9 221.0925 3866.9 10 222.0394 3859.9 10 249.0863 10246.9 26 273.9355 7474.2 19 277.0805 12267.7 32 287.9513 86246.7 225 290.9633 4774.7 12 291.9458 11485.2 30 293.8899 7608.4 19 301.931 13399.6 35 302.964 4232.2 11 305.9626 13145.6 34 331.941 125430.1 327 346.9899 16672.4 43 349.9517 25766.4 67 374.9839 20302.2 53 386.9825 10820.5 28 404.9939 382228.3 999 423.0039 17906.1 46 446.8458 6170.4 16 558.888 4937.4 12 //