MassBank Record: EA024207



 Iopromide; 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: EA024207
RECORD_TITLE: Iopromide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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 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: splash10-0ftr-5930000000-4a161f4b926d1da7163f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0178 C4H3O+ 1 67.0178 -0.61 77.0023 C5HO+ 1 77.0022 1.54 88.0184 C6H2N+ 1 88.0182 2.1 89.026 C6H3N+ 1 89.026 -0.01 100.0181 C7H2N+ 1 100.0182 -0.65 101.0262 C7H3N+ 1 101.026 2.17 113.9973 C7NO+ 1 113.9974 -0.88 116.0135 C7H2NO+ 1 116.0131 3.1 117.021 C7H3NO+ 1 117.0209 0.38 128.0131 C8H2NO+ 1 128.0131 -0.24 141.993 C8NO2+ 1 141.9924 4.54 152.9197 C2H2I+ 1 152.9196 0.82 177.9152 C3HIN+ 1 177.9148 2.17 203.9305 C5H3IN+ 1 203.9305 -0.12 227.9307 C7H3IN+ 1 227.9305 1.08 243.9251 C7H3INO+ 1 243.9254 -1.26 255.9242 C8H3INO+ 1 255.9254 -4.76 271.9208 C8H3INO2+ 1 271.9203 1.79 299.916 C9H3INO3+ 1 299.9152 2.44 317.9251 C9H5INO4+ 1 317.9258 -2.08 325.9526 C8H9INO5+ 1 325.952 1.73 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 67.0178 2670.1 95 77.0023 9482.7 340 88.0184 5046.5 181 89.026 27838.5 999 100.0181 6289 225 101.0262 11207.7 402 113.9973 7383.4 264 116.0135 7017.4 251 117.021 14755.1 529 128.0131 8053 288 141.993 4903.8 175 152.9197 11132.1 399 177.9152 9294.2 333 203.9305 3467.3 124 227.9307 6866.2 246 243.9251 6976.4 250 255.9242 3912.6 140 271.9208 8296.7 297 299.916 2519.4 90 317.9251 3122.7 112 325.9526 2653 95 //