MassBank Record: EA024204



 Iopromide; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024204
RECORD_TITLE: Iopromide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-014j-0059200000-047e7c4128fbfd6816ae PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0654 C4H8N+ 1 70.0651 4.2 172.0036 C9H2NO3+ 1 172.0029 4.25 255.9253 C8H3INO+ 1 255.9254 -0.31 259.0713 C13H11N2O4+ 1 259.0713 -0.32 277.0823 C13H13N2O5+ 1 277.0819 1.34 283.9196 C9H3INO2+ 1 283.9203 -2.37 291.0981 C14H15N2O5+ 1 291.0975 2.07 298.9291 C6H6INO5+ 1 298.9285 1.77 299.9153 C9H3INO3+ 1 299.9152 0.38 312.9468 C10H6IN2O2+ 1 312.9469 -0.23 313.9309 C10H5INO3+ 1 313.9309 0.23 315.9475 C10H7INO3+ 1 315.9465 3.08 317.9257 C9H5INO4+ 1 317.9258 -0.2 325.9428 C12H7IO3+ 2 325.9434 -2 326.9021 C10H2INO4+ 1 326.9023 -0.57 331.9405 C10H7INO4+ 1 331.9414 -2.72 344.9119 C10H4INO5+ 2 344.9129 -2.85 357.9211 C11H5INO5+ 1 357.9207 1.07 372.9681 C12H10IN2O4+ 1 372.968 0.32 386.9846 C13H12IN2O4+ 2 386.9836 2.5 400.9952 C11H16INO7+ 2 400.9966 -3.49 404.9954 C13H14IN2O5+ 2 404.9942 2.92 413.8119 C8H2I2NO3+ 1 413.8119 -0.01 423.7967 C9I2NO3+ 1 423.7962 1.26 441.8093 C12I2N2O+ 1 441.8095 -0.45 485.8352 C11H6I2NO5+ 2 485.833 4.52 527.8657 C10H12I2NO8+ 2 527.8647 1.9 558.8836 C13H22I3+ 3 558.885 -2.63 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 70.0654 3465.7 27 172.0036 3919.9 31 255.9253 3207.5 25 259.0713 6485 52 277.0823 5293.9 42 283.9196 2907.4 23 291.0981 3896.5 31 298.9291 7648.2 61 299.9153 100993 813 312.9468 12960.9 104 313.9309 15436.3 124 315.9475 3738.1 30 317.9257 123974.4 999 325.9428 4154 33 326.9021 21774 175 331.9405 4769.2 38 344.9119 5870.1 47 357.9211 13451.8 108 372.9681 12406.8 99 386.9846 10410 83 400.9952 5498.2 44 404.9954 4163.8 33 413.8119 4686.6 37 423.7967 21860 176 441.8093 17166.4 138 485.8352 2405.2 19 527.8657 3878 31 558.8836 6189.9 49 //