MassBank Record: EA024107



 Iopamidol; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024107
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 90%; 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 241

CH$NAME: Iopamidol CH$NAME: 1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo- CH$NAME: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H22I3N3O8 CH$EXACT_MASS: 776.8541 CH$SMILES: CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29) CH$LINK: CAS 62883-00-5 CH$LINK: PUBCHEM CID:3734 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3603
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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 1.2 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: splash10-0w30-0930000000-6a8fb5dbf2e4ace0a386 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.0026 C6N+ 1 86.0025 1.33 88.0183 C6H2N+ 1 88.0182 0.96 102.034 C7H4N+ 1 102.0338 1.71 103.0416 C7H5N+ 1 103.0417 -0.2 113.0135 C7HN2+ 1 113.0134 1.02 113.9975 C7NO+ 1 113.9974 0.53 115.0419 C8H5N+ 1 115.0417 1.91 115.9894 C7O2+ 1 115.9893 1.03 116.0132 C7H2NO+ 1 116.0131 0.69 129.045 C8H5N2+ 1 129.0447 2.21 131.0366 C8H5NO+ 1 131.0366 -0.12 134.0239 C7H4NO2+ 1 134.0237 1.76 141.9926 C8NO2+ 1 141.9924 1.8 143.0372 C9H5NO+ 1 143.0366 4.51 148.039 C8H6NO2+ 1 148.0393 -1.92 154.8984 CIO+ 1 154.8988 -2.71 159.0317 C9H5NO2+ 1 159.0315 1.57 160.0389 C9H6NO2+ 1 160.0393 -2.59 200.907 C5IN+ 1 200.907 0.11 204.9145 C5H2IO+ 1 204.9145 0.2 212.9067 C6IN+ 1 212.907 -1.26 257.9414 C8H5INO+ 1 257.941 1.4 269.9418 C9H5INO+ 1 269.941 2.75 285.9349 C9H5INO2+ 1 285.936 -3.54 293.9455 C4H9INO6+ 1 293.9469 -4.7 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 86.0026 2341 120 88.0183 6603.4 341 102.034 6896.8 356 103.0416 19332.4 999 113.0135 10128.3 523 113.9975 9387.3 485 115.0419 5698.2 294 115.9894 8711.9 450 116.0132 4712.3 243 129.045 3240.4 167 131.0366 8841.7 456 134.0239 7042.1 363 141.9926 6942.1 358 143.0372 2825.8 146 148.039 4824.9 249 154.8984 5201.1 268 159.0317 4152.7 214 160.0389 3459.5 178 200.907 8388.5 433 204.9145 4051.7 209 212.9067 7452.6 385 257.9414 8648.9 446 269.9418 5342.9 276 285.9349 5540 286 293.9455 7799.5 403 //