MassBank Record: EA024005



 Iomeprol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024005
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-000i-0292100000-375b1826ba908dc52d29 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0443 C6H6NO+ 1 108.0444 -1.21 119.0367 C7H5NO+ 1 119.0366 1.22 132.0447 C8H6NO+ 1 132.0444 2.04 146.0231 C8H4NO2+ 1 146.0237 -3.53 148.039 C8H6NO2+ 1 148.0393 -1.99 149.047 C8H7NO2+ 1 149.0471 -1.07 160.0388 C9H6NO2+ 1 160.0393 -3.4 161.0471 C9H7NO2+ 1 161.0471 -0.43 162.0553 C9H8NO2+ 1 162.055 1.82 164.0337 C8H6NO3+ 1 164.0342 -3.04 166.0497 C8H8NO3+ 1 166.0499 -0.84 175.0256 C9H5NO3+ 1 175.0264 -4.42 176.0341 C9H6NO3+ 1 176.0342 -0.85 177.0418 C9H7NO3+ 1 177.042 -1.27 193.0369 C9H7NO4+ 1 193.037 -0.2 194.0446 C9H8NO4+ 1 194.0448 -0.85 195.0525 C9H9NO4+ 1 195.0526 -0.46 204.0291 C10H6NO4+ 1 204.0291 -0.12 217.0605 C11H9N2O3+ 1 217.0608 -1.05 245.9412 C7H5INO+ 1 245.941 0.58 247.0702 C12H11N2O4+ 1 247.0713 -4.71 257.9412 C8H5INO+ 1 257.941 0.51 273.9357 C8H5INO2+ 1 273.936 -0.81 277.081 C13H13N2O5+ 1 277.0819 -3.13 287.9514 C9H7INO2+ 1 287.9516 -0.7 290.9619 C8H8IN2O2+ 1 290.9625 -2.24 291.946 C8H7INO3+ 1 291.9465 -1.64 293.9037 C10HINO2+ 1 293.9047 -3.17 301.9307 C9H5INO3+ 1 301.9309 -0.55 303.947 C9H7INO3+ 1 303.9465 1.42 305.9629 C9H9INO3+ 1 305.9622 2.3 330.9571 C10H8IN2O3+ 1 330.9574 -1.05 331.941 C10H7INO4+ 1 331.9414 -1.3 349.9517 C10H9INO5+ 1 349.952 -0.82 404.9939 C13H14IN2O5+ 1 404.9942 -0.83 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 108.0443 3736.5 11 119.0367 5006.3 15 132.0447 6338 19 146.0231 2224.3 6 148.039 6216.5 18 149.047 5099.9 15 160.0388 3373 10 161.0471 12491.1 38 162.0553 5500.5 16 164.0337 5316.2 16 166.0497 4080.1 12 175.0256 5513.2 16 176.0341 4859.4 14 177.0418 16457.3 50 193.0369 7232.9 22 194.0446 5679.8 17 195.0525 8668.1 26 204.0291 6303.4 19 217.0605 4695.5 14 245.9412 8418.3 25 247.0702 4765.3 14 257.9412 17141.3 52 273.9357 31067.8 94 277.081 13051.9 39 287.9514 327901.7 999 290.9619 2757.5 8 291.946 11016.9 33 293.9037 6994.7 21 301.9307 14224 43 303.947 6695.2 20 305.9629 8055.9 24 330.9571 3574.3 10 331.941 57057.3 173 349.9517 13443.1 40 404.9939 55476.7 169 //