MassBank Record: EA023110



 Iohexol; 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: EA023110
RECORD_TITLE: Iohexol; 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 231

CH$NAME: Iohexol CH$NAME: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H26I3N3O9 CH$EXACT_MASS: 820.8803 CH$SMILES: OCC(O)CNC(=O)c1c(I)c(N(CC(O)CO)C(C)=O)c(I)c(c1I)C(=O)NCC(O)CO CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: KEGG D01817 CH$LINK: PUBCHEM CID:3730 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3599
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 1.6 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 821.8876 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: splash10-0fk9-0029120000-e5ff4d33e064ff47ff49 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 257.9421 C8H5INO+ 1 257.941 4.23 273.9349 C8H5INO2+ 1 273.936 -3.73 275.9508 C8H7INO2+ 1 275.9516 -3.09 293.9185 C11H3IO2+ 1 293.9172 4.43 297.935 C10H5INO2+ 1 297.936 -3.2 301.9308 C9H5INO3+ 1 301.9309 -0.19 319.9401 C6H9IO7+ 2 319.9388 4.09 321.1088 C15H17N2O6+ 2 321.1081 2.08 357.9564 C12H9INO4+ 1 357.9571 -1.79 362.9851 C11H12IN2O4+ 2 362.9836 4.1 374.9832 C12H12IN2O4+ 1 374.9836 -1.18 411.8336 C9H4I2NO2+ 1 411.8326 2.35 413.8137 C11I2N2+ 2 413.8145 -2.14 449.0206 C15H18IN2O6+ 2 449.0204 0.53 451.8274 C11H4I2NO3+ 1 451.8275 -0.23 500.8796 C12H11I2N2O4+ 2 500.8803 -1.28 528.8739 C13H11I2N2O5+ 2 528.8752 -2.47 626.7791 C12H10I3N2O4+ 4 626.7769 3.48 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 257.9421 2101.1 67 273.9349 5094.4 162 275.9508 1894.3 60 293.9185 7393 236 297.935 2282.9 72 301.9308 18032.6 576 319.9401 3797.8 121 321.1088 4364.5 139 357.9564 7307 233 362.9851 3960.5 126 374.9832 31250.3 999 411.8336 1588.8 50 413.8137 2485.9 79 449.0206 2121.3 67 451.8274 4132.5 132 500.8796 11560.9 369 528.8739 4138 132 626.7791 2243 71 //