MassBank Record: EA024212



 Iopromide; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024212
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 75%; 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 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 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 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: splash10-014m-1892000000-99c1943fa38d86cc5f25 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 88.0181 C6H2N+ 1 88.0182 -1.31 89.0259 C6H3N+ 1 89.026 -1.13 100.0179 C7H2N+ 1 100.0182 -3.15 101.0259 C7H3N+ 1 101.026 -1.49 116.0129 C7H2NO+ 1 116.0131 -1.81 117.0207 C7H3NO+ 1 117.0209 -2.01 128.0133 C8H2NO+ 1 128.0131 1.48 141.9923 C8NO2+ 1 141.9924 -0.74 145.0156 C8H3NO2+ 1 145.0158 -1.86 152.9196 C2H2I+ 1 152.9196 0.23 172.0028 C9H2NO3+ 1 172.0029 -0.52 172.0268 C9H4N2O2+ 1 172.0267 0.53 173.0104 C9H3NO3+ 1 173.0107 -1.76 177.9147 C3HIN+ 1 177.9148 -0.86 203.9308 C5H3IN+ 1 203.9305 1.75 227.9304 C7H3IN+ 1 227.9305 -0.41 243.925 C7H3INO+ 1 243.9254 -1.43 247.9193 C6H3INO2+ 1 247.9203 -3.92 255.9252 C8H3INO+ 1 255.9254 -0.89 271.9204 C8H3INO2+ 1 271.9203 0.25 282.9118 C9H2INO2+ 1 282.9125 -2.5 293.8988 C2H3IN2O7+ 1 293.8979 2.96 299.915 C9H3INO3+ 1 299.9152 -0.59 317.9257 C9H5INO4+ 1 317.9258 -0.26 572.899 C14H24I3+ 3 572.9007 -2.85 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 88.0181 2718.3 213 89.0259 5584.1 437 100.0179 1646.7 129 101.0259 5062.7 397 116.0129 3245.9 254 117.0207 8889 697 128.0133 3477.1 272 141.9923 5918.7 464 145.0156 2365.1 185 152.9196 2157.8 169 172.0028 2965.6 232 172.0268 1846.7 144 173.0104 3756.1 294 177.9147 3699.2 290 203.9308 2669.8 209 227.9304 4479.3 351 243.925 5545.1 434 247.9193 2727.2 213 255.9252 5793.1 454 271.9204 9480.1 743 282.9118 2462.1 193 293.8988 5106.3 400 299.915 10925.5 856 317.9257 12736.3 999 572.899 2004.9 157 //