ACCESSION: MSBNK-Eawag-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
CH$LINK: COMPTOX DTXSID6023157

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//