MassBank Record: EA023111



 Iohexol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023111
RECORD_TITLE: Iohexol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0kmi-0395000000-775d49075e4ad66be119 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.0342 C8H4N+ 1 114.0338 3.46 142.0286 C9H4NO+ 1 142.0287 -0.63 158.0235 C9H4NO2+ 1 158.0237 -1.23 175.0263 C9H5NO3+ 1 175.0264 -0.48 176.034 C9H6NO3+ 1 176.0342 -1.53 257.9407 C8H5INO+ 1 257.941 -1.5 270.9373 C8H4IN2O+ 1 270.9363 3.81 273.9355 C8H5INO2+ 1 273.936 -1.51 293.9287 C10H3IN2O+ 1 293.9285 0.78 301.9307 C9H5INO3+ 1 301.9309 -0.62 325.9558 C14NO9+ 2 325.9568 -3.03 374.9832 C12H12IN2O4+ 1 374.9836 -1.12 398.8492 C8H5I2N2O+ 1 398.8486 1.52 492.9903 C19H14IN2O6+ 2 492.9891 2.51 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 114.0342 1647.5 114 142.0286 2195.9 152 158.0235 2404.8 167 175.0263 2722.6 189 176.034 2274.9 158 257.9407 9156.2 636 270.9373 2220.8 154 273.9355 14372 999 293.9287 7715.3 536 301.9307 14079.2 978 325.9558 2386.3 165 374.9832 3037.9 211 398.8492 2498.4 173 492.9903 1482.1 103 //