MassBank Record: EA023109



 Iohexol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023109
RECORD_TITLE: Iohexol; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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: splash10-0fka-0008951000-ea0d52cf6d356a7f3590 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 325.9466 C3H9IN3O7+ 2 325.948 -4.37 357.9555 C12H9INO4+ 2 357.9571 -4.53 362.9833 C11H12IN2O4+ 1 362.9836 -0.77 374.9833 C12H12IN2O4+ 1 374.9836 -0.75 431.0103 C15H16IN2O5+ 1 431.0098 1.15 435.0038 C13H25I2+ 3 435.004 -0.51 449.0199 C15H18IN2O6+ 3 449.0204 -1.12 451.8273 C11H4I2NO3+ 1 451.8275 -0.48 466.0441 C12H23IN2O9+ 1 466.0443 -0.49 500.8799 C12H11I2N2O4+ 2 500.8803 -0.82 528.8746 C13H11I2N2O5+ 2 528.8752 -1.16 542.8916 C14H13I2N2O5+ 2 542.8908 1.45 591.9459 C17H22I2O7+ 2 591.945 1.67 602.9146 C16H17I2N2O7+ 2 602.912 4.41 626.7765 C12H10I3N2O4+ 3 626.7769 -0.7 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 325.9466 3350 103 357.9555 2929.2 90 362.9833 2179.8 67 374.9833 32242.6 999 431.0103 7993.3 247 435.0038 5465.6 169 449.0199 23046.3 714 451.8273 5002 154 466.0441 2867.3 88 500.8799 9092 281 528.8746 8279.5 256 542.8916 7498.8 232 591.9459 3445.8 106 602.9146 3724.5 115 626.7765 1998.2 61 //