MassBank Record: EA023104



 Iohexol; 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: EA023104
RECORD_TITLE: Iohexol; 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 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 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 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: splash10-0fk9-0009120000-a8c863a64d387cfd461a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 175.0258 C9H5NO3+ 1 175.0264 -3.45 193.0376 C9H7NO4+ 1 193.037 3.53 257.9421 C8H5INO+ 1 257.941 3.96 275.9507 C8H7INO2+ 1 275.9516 -3.2 285.9363 C9H5INO2+ 1 285.936 1.11 301.9306 C9H5INO3+ 1 301.9309 -0.89 321.1088 C15H17N2O6+ 2 321.1081 2.08 357.9563 C12H9INO4+ 1 357.9571 -2.13 362.9827 C11H12IN2O4+ 2 362.9836 -2.68 374.9834 C12H12IN2O4+ 1 374.9836 -0.56 411.8345 C9H4I2NO2+ 1 411.8326 4.51 413.8148 C11I2N2+ 1 413.8145 0.74 449.022 C15H18IN2O6+ 2 449.0204 3.56 451.8281 C11H4I2NO3+ 2 451.8275 1.27 500.8799 C12H11I2N2O4+ 2 500.8803 -0.72 528.8759 C13H11I2N2O5+ 2 528.8752 1.28 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 175.0258 4211.2 75 193.0376 3420.6 61 257.9421 2587.6 46 275.9507 4719 85 285.9363 3784.6 68 301.9306 31709.9 571 321.1088 7706.2 138 357.9563 13976.8 251 362.9827 3740.7 67 374.9834 55438.2 999 411.8345 3417 61 413.8148 4137.5 74 449.022 4391.3 79 451.8281 9198.3 165 500.8799 20489.9 369 528.8759 5224.5 94 //