MassBank Record: EA024012



 Iomeprol; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024012
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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 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-0690000000-2750b90b0b7508df5468 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0443 C3H6NO+ 1 72.0444 -1.53 79.0417 C5H5N+ 1 79.0417 0.63 90.0334 C6H4N+ 1 90.0338 -4.5 91.0416 C6H5N+ 1 91.0417 -0.67 92.0492 C6H6N+ 1 92.0495 -2.99 103.0418 C7H5N+ 1 103.0417 1.26 104.0495 C7H6N+ 1 104.0495 0.14 106.029 C6H4NO+ 1 106.0287 2.26 108.0443 C6H6NO+ 1 108.0444 -1.11 118.0286 C7H4NO+ 1 118.0287 -0.85 119.0366 C7H5NO+ 1 119.0366 0.04 120.0442 C7H6NO+ 1 120.0444 -1.25 131.0364 C8H5NO+ 1 131.0366 -1.41 132.0442 C8H6NO+ 1 132.0444 -1.29 136.0387 C7H6NO2+ 1 136.0393 -4.08 146.0233 C8H4NO2+ 1 146.0237 -2.09 147.0316 C8H5NO2+ 1 147.0315 0.61 148.0394 C8H6NO2+ 1 148.0393 0.44 149.0473 C8H7NO2+ 1 149.0471 1.14 160.0391 C9H6NO2+ 1 160.0393 -1.22 161.047 C9H7NO2+ 1 161.0471 -0.62 162.0551 C9H8NO2+ 1 162.055 0.96 164.0342 C8H6NO3+ 1 164.0342 -0.36 176.0345 C9H6NO3+ 1 176.0342 1.71 177.042 C9H7NO3+ 1 177.042 -0.25 178.0498 C9H8NO3+ 1 178.0499 -0.33 188.92 C5H2I+ 1 188.9196 2.04 193.0368 C9H7NO4+ 1 193.037 -0.57 195.0522 C9H9NO4+ 1 195.0526 -2.25 217.0605 C11H9N2O3+ 1 217.0608 -1.33 217.9461 C6H5IN+ 1 217.9461 0.12 231.9253 C6H3INO+ 1 231.9254 -0.29 245.9412 C7H5INO+ 1 245.941 0.86 257.9409 C8H5INO+ 1 257.941 -0.65 273.9356 C8H5INO2+ 1 273.936 -1.18 287.9514 C9H7INO2+ 1 287.9516 -0.67 293.9125 C6H3IN2O4+ 1 293.9132 -2.27 303.9471 C9H7INO3+ 1 303.9465 1.95 305.9616 C9H9INO3+ 1 305.9622 -1.99 331.9413 C10H7INO4+ 1 331.9414 -0.49 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 72.0443 2362.3 17 79.0417 3291.6 24 90.0334 2892.6 21 91.0416 4470.4 32 92.0492 3952.8 28 103.0418 3202.6 23 104.0495 4269 31 106.029 2459.7 18 108.0443 4174.3 30 118.0286 4609.6 33 119.0366 9316.6 68 120.0442 3097.1 22 131.0364 3737.1 27 132.0442 9427.4 69 136.0387 2032.1 14 146.0233 9793.6 71 147.0316 3119.5 22 148.0394 4238.1 31 149.0473 1940.9 14 160.0391 3488.2 25 161.047 15905.4 116 162.0551 7154.6 52 164.0342 3641 26 176.0345 3793 27 177.042 15195 111 178.0498 3013 22 188.92 2779.8 20 193.0368 9131.7 66 195.0522 4387.3 32 217.0605 2143 15 217.9461 4946.4 36 231.9253 3630.7 26 245.9412 5687.7 41 257.9409 22969.6 168 273.9356 10514.3 77 287.9514 136208 999 293.9125 5586.7 40 303.9471 2171 15 305.9616 1791.9 13 331.9413 4205.2 30 //