MassBank Record: EA024104



 Iopamidol; 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: EA024104
RECORD_TITLE: Iopamidol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 1.2 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: splash10-01q0-0039200000-0e50f7fcb134d57b0a79 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.0601 C3H8NO+ 1 74.06 0.94 186.019 C10H4NO3+ 1 186.0186 2.37 229.0618 C12H9N2O3+ 1 229.0608 4.5 259.0348 C12H7N2O5+ 1 259.0349 -0.61 259.0723 C13H11N2O4+ 1 259.0713 3.85 260.0797 C13H12N2O4+ 1 260.0792 1.93 269.9403 C9H5INO+ 1 269.941 -2.73 277.0825 C13H13N2O5+ 1 277.0819 2.1 285.9358 C9H5INO2+ 1 285.936 -0.67 293.9457 C4H9INO6+ 1 293.9469 -3.99 295.0935 C13H15N2O6+ 1 295.0925 3.68 297.9359 C10H5INO2+ 1 297.936 -0.24 312.9456 C10H6IN2O2+ 2 312.9469 -4.1 313.9311 C10H5INO3+ 1 313.9309 0.8 331.9416 C10H7INO4+ 1 331.9414 0.39 332.9714 C10H10IN2O3+ 2 332.9731 -4.98 368.9726 C13H10IN2O3+ 1 368.9731 -1.32 386.9834 C13H12IN2O4+ 1 386.9836 -0.65 396.846 C9H5I2NO+ 1 396.8455 1.11 397.8129 C5H4I2O5+ 2 397.8143 -3.45 404.9941 C13H14IN2O5+ 1 404.9942 -0.21 422.8122 C9HI2N2O2+ 1 422.8122 0.05 438.8437 C10H5I2N2O2+ 1 438.8435 0.48 496.8485 C12H7I2N2O4+ 2 496.849 -0.98 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 74.0601 9791.1 142 186.019 3253.8 47 229.0618 4778.3 69 259.0348 6057.5 88 259.0723 9554.8 139 260.0797 13067.6 190 269.9403 5460.4 79 277.0825 11318.8 165 285.9358 22455 327 293.9457 7675.4 111 295.0935 3491.8 50 297.9359 3848.8 56 312.9456 7328.7 106 313.9311 61191.4 892 331.9416 68472.3 999 332.9714 2540.5 37 368.9726 6914.8 100 386.9834 62654.6 914 396.846 3469.5 50 397.8129 6569.8 95 404.9941 7350.2 107 422.8122 29453.6 429 438.8437 11588 169 496.8485 3061.6 44 //