MassBank Record: EA024001



 Iomeprol; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024001
RECORD_TITLE: Iomeprol; LC-ESI-ITFT; MS2; CE: 35%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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: splash10-0a4r-0000049400-095b92c1913741b28ec8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 404.9927 C13H14IN2O5+ 2 404.9942 -3.77 531.8976 C13H14I2N2O5+ 2 531.8987 -2.03 540.8752 C14H11I2N2O5+ 2 540.8752 0.09 558.8853 C14H13I2N2O6+ 2 558.8858 -0.82 613.9238 C12H18I2N5O8+ 2 613.9239 -0.24 631.9385 C17H20I2N3O7+ 1 631.9385 -0.08 632.9221 C17H19I2N2O8+ 1 632.9225 -0.77 649.9477 C17H22I2N3O8+ 1 649.9491 -2.09 668.7865 C14H12I3N2O5+ 2 668.7875 -1.5 686.7981 C17H12I3N3O3+ 2 686.8007 -3.88 704.808 C14H16I3N2O7+ 2 704.8086 -0.85 741.8395 C17H19I3N3O6+ 1 741.8403 -1.06 759.8509 C17H21I3N3O7+ 1 759.8508 0.14 760.8375 C17H20I3N2O8+ 1 760.8348 3.54 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 404.9927 10872.3 6 531.8976 84230.6 53 540.8752 13287.2 8 558.8853 848278.3 540 613.9238 2972.8 1 631.9385 137199.1 87 632.9221 32369.1 20 649.9477 42400.2 27 668.7865 23500.3 14 686.7981 1567699.2 999 704.808 109525 69 741.8395 13809.6 8 759.8509 803463.9 511 760.8375 25423.8 16 //