ACCESSION: MSBNK-Eawag-EA023101
RECORD_TITLE: Iohexol; LC-ESI-ITFT; MS2; CE: 35%; 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
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0udi-0000000090-ec4e884f5d1e3e37a84f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  325.9487 C3H9IN3O7+ 2 325.948 2.26
  399.1632 C17H25N3O8+ 2 399.1636 -0.94
  466.043 C12H23IN2O9+ 1 466.0443 -2.66
  526.0667 C17H25IN3O8+ 1 526.0681 -2.55
  602.9109 C16H17I2N2O7+ 3 602.912 -1.78
  652.9724 C17H25I2N3O8+ 2 652.9726 -0.29
  730.8223 C16H18I3N2O7+ 1 730.8243 -2.7
  743.8567 C19H23I3O7+ 3 743.8572 -0.68
  747.8488 C16H21I3N3O7+ 2 747.8508 -2.73
  785.8667 C19H23I3N3O7+ 1 785.8665 0.3
  803.877 C19H25I3N3O8+ 1 803.877 -0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  325.9487 2916.9 1
  399.1632 4460 1
  466.043 5412.9 1
  526.0667 33653.9 12
  602.9109 74262.7 26
  652.9724 74022.6 26
  730.8223 29439 10
  743.8567 14199.2 5
  747.8488 21918 7
  785.8667 5106.3 1
  803.877 2772927.7 999
//