MassBank Record: EA023114



 Iohexol; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023114
RECORD_TITLE: Iohexol; LC-ESI-ITFT; MS2; CE: 35%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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: splash10-0udi-0000000090-262fc3f19d8442742408 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 293.9409 C11H5INO+ 1 293.941 -0.61 399.1636 C17H25N3O8+ 2 399.1636 -0.12 526.0685 C17H25IN3O8+ 2 526.0681 0.72 602.9115 C16H17I2N2O7+ 3 602.912 -0.85 652.9714 C17H25I2N3O8+ 2 652.9726 -1.81 730.8232 C16H18I3N2O7+ 1 730.8243 -1.41 743.8571 C19H23I3O7+ 2 743.8572 -0.2 747.8512 C16H21I3N3O7+ 2 747.8508 0.56 785.8651 C19H23I3N3O7+ 1 785.8665 -1.78 803.8765 C19H25I3N3O8+ 1 803.877 -0.64 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 293.9409 6602.2 6 399.1636 2276.5 2 526.0685 9169.8 8 602.9115 26091.2 25 652.9714 27106.3 26 730.8232 9252.8 8 743.8571 4498.1 4 747.8512 7682.4 7 785.8651 2657.2 2 803.8765 1040516.5 999 //