MassBank Record: EA024103



 Iopamidol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024103
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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: splash10-000i-0009460000-0f97940b9ccd4ed8dfac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.06 C3H8NO+ 1 74.06 -0.27 277.0812 C13H13N2O5+ 1 277.0819 -2.55 293.9456 C4H9INO6+ 1 293.9469 -4.53 313.9299 C10H5INO3+ 1 313.9309 -3.21 331.9418 C10H7INO4+ 1 331.9414 1.11 332.9735 C10H10IN2O3+ 1 332.9731 1.33 386.9829 C13H12IN2O4+ 1 386.9836 -1.86 404.9939 C13H14IN2O5+ 1 404.9942 -0.66 413.9704 C14H11IN2O5+ 1 413.9707 -0.8 430.9737 C14H12IN2O6+ 2 430.9735 0.56 441.8081 C9H2I2NO4+ 2 441.8068 2.94 485.8332 C11H6I2NO5+ 1 485.833 0.5 496.8486 C12H7I2N2O4+ 2 496.849 -0.72 514.8555 C9H11I2NO8+ 2 514.8569 -2.69 531.9009 C13H14I2N2O5+ 2 531.8987 4.19 540.8739 C14H11I2N2O5+ 2 540.8752 -2.47 541.8833 C14H12I2N2O5+ 2 541.883 0.44 558.885 C13H22I3+ 2 558.885 0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 74.06 14793.5 96 277.0812 6942.5 45 293.9456 6383.7 41 313.9299 4673.8 30 331.9418 9322.5 61 332.9735 2691.5 17 386.9829 152657 999 404.9939 15100.6 98 413.9704 25396.4 166 430.9737 19026.3 124 441.8081 4075.9 26 485.8332 6176.5 40 496.8486 13661.1 89 514.8555 8454.9 55 531.9009 10346.7 67 540.8739 5382.5 35 541.8833 49672.6 325 558.885 51691.9 338 //