MassBank Record: EA024206



 Iopromide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024206
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 75%; 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 242

CH$NAME: Iopromide CH$NAME: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H24I3N3O8 CH$EXACT_MASS: 790.8698 CH$SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: KEGG D01893 CH$LINK: PUBCHEM CID:3736 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3605
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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 2.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 132.9579 MS$FOCUSED_ION: PRECURSOR_M/Z 791.877 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: splash10-01bd-2972000000-0565b4327c485775e9e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0176 C4H3O+ 1 67.0178 -3.15 77.0019 C5HO+ 1 77.0022 -3.39 88.0182 C6H2N+ 1 88.0182 0.16 89.026 C6H3N+ 1 89.026 0.33 101.0261 C7H3N+ 1 101.026 1.08 113.9973 C7NO+ 1 113.9974 -0.97 116.0131 C7H2NO+ 1 116.0131 0.26 117.0208 C7H3NO+ 1 117.0209 -0.56 128.0125 C8H2NO+ 1 128.0131 -4.92 141.9921 C8NO2+ 1 141.9924 -1.51 144.0084 C8H2NO2+ 1 144.008 2.68 145.0156 C8H3NO2+ 1 145.0158 -1.65 152.9192 C2H2I+ 1 152.9196 -2.78 157.0153 C9H3NO2+ 1 157.0158 -3.25 172.0023 C9H2NO3+ 1 172.0029 -3.37 172.0263 C9H4N2O2+ 1 172.0267 -2.78 173.0109 C9H3NO3+ 1 173.0107 1.13 177.9152 C3HIN+ 1 177.9148 2.34 188.0339 C10H6NO3+ 1 188.0342 -1.49 227.9313 C7H3IN+ 1 227.9305 3.45 243.9258 C7H3INO+ 1 243.9254 1.89 247.9213 C6H3INO2+ 1 247.9203 3.94 255.925 C8H3INO+ 1 255.9254 -1.4 271.9199 C8H3INO2+ 1 271.9203 -1.3 293.8981 C2H3IN2O7+ 1 293.8979 0.68 299.9151 C9H3INO3+ 1 299.9152 -0.52 317.9261 C9H5INO4+ 1 317.9258 1.09 381.823 C8H2I2NO+ 1 381.822 2.42 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 67.0176 3337.6 122 77.0019 4726.8 173 88.0182 5923.1 217 89.026 16162 592 101.0261 7206.2 264 113.9973 5230 191 116.0131 6590 241 117.0208 18433.9 675 128.0125 5505.5 201 141.9921 11971.9 438 144.0084 6106.2 223 145.0156 5750.9 210 152.9192 6411.2 234 157.0153 3687.1 135 172.0023 6658.1 243 172.0263 3596.2 131 173.0109 11224.2 411 177.9152 7800.1 285 188.0339 2990.5 109 227.9313 10349.9 379 243.9258 10981.4 402 247.9213 4708.9 172 255.925 12517.4 458 271.9199 17099.9 626 293.8981 6986.2 256 299.9151 23977.5 878 317.9261 27262.4 999 381.823 4308.5 157 //