MassBank Record: EA024110



 Iopamidol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024110
RECORD_TITLE: Iopamidol; LC-ESI-ITFT; MS2; CE: 45%; 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 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 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 1.2 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: splash10-01q0-0029100000-7ab2a3a438da2c327111 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.06 C3H8NO+ 1 74.06 -0.95 176.0217 C8H4N2O3+ 1 176.0216 0.15 229.0602 C12H9N2O3+ 1 229.0608 -2.48 259.0344 C12H7N2O5+ 1 259.0349 -2.11 259.0713 C13H11N2O4+ 1 259.0713 -0.01 260.079 C13H12N2O4+ 1 260.0792 -0.65 269.9404 C9H5INO+ 1 269.941 -2.4 277.0813 C13H13N2O5+ 1 277.0819 -2.34 285.9358 C9H5INO2+ 1 285.936 -0.43 295.9203 C10H3INO2+ 1 295.9203 -0.18 297.9358 C10H5INO2+ 1 297.936 -0.41 312.9472 C10H6IN2O2+ 1 312.9469 1.14 313.9307 C10H5INO3+ 1 313.9309 -0.69 330.9208 C9H4IN2O4+ 1 330.921 -0.76 331.941 C10H7INO4+ 1 331.9414 -1.18 368.9731 C13H10IN2O3+ 1 368.9731 0.04 386.9486 C12H8IN2O5+ 2 386.9472 3.6 386.9835 C13H12IN2O4+ 1 386.9836 -0.42 396.8458 C9H5I2NO+ 1 396.8455 0.73 397.8159 C5H4I2O5+ 2 397.8143 4.17 404.9941 C13H14IN2O5+ 1 404.9942 -0.11 422.8115 C9HI2N2O2+ 2 422.8122 -1.68 438.8433 C10H5I2N2O2+ 1 438.8435 -0.34 441.8066 C9H2I2NO4+ 1 441.8068 -0.38 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 74.06 7653.5 144 176.0217 2327.7 44 229.0602 2808.3 53 259.0344 5235.9 99 259.0713 10618.3 200 260.079 5463.2 103 269.9404 4615.1 87 277.0813 7194.1 136 285.9358 9815.6 185 295.9203 3526.5 66 297.9358 1737.3 32 312.9472 3806.2 71 313.9307 43403.2 821 330.9208 2930 55 331.941 52812.3 999 368.9731 5826 110 386.9486 3305.2 62 386.9835 50021.5 946 396.8458 2490.3 47 397.8159 5158.4 97 404.9941 5282.1 99 422.8115 17606.1 333 438.8433 7951.5 150 441.8066 5650.1 106 //